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Maytansine

PubChem CID: 5281828

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Compound Synonyms MAYTANSINE, Maitansine, Maitansina, Maitansinum, Maytansine [USAN], NSC-153858, 35846-53-8, Maitansinum [INN-Latin], Maitansina [INN-Spanish], Maitansine [INN], Maytansin, CHEBI:6701, NSC 153858, EINECS 252-754-7, Maytansine (USAN), BRN 5417399, UNII-14083FR882, MAYTANSINE [MI], N-Acetyl-N-methyl-L-alanine(1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*))-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethy-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.1(sup 10,14).0(sup 3,5))hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, 14083FR882, DTXSID00879995, (4beta,5beta,11E,13E)-maytansine, Maitansinum (INN-Latin), NSC153858, Maitansina (INN-Spanish), Maysanine, (3beta,4beta,5beta,10beta,11e,13e)-Maytansine, L-Alanine, N-acetyl-N-methyl-, 11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.110,14.03,5)hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, (1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*))-, [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[acetyl(methyl)amino]propanoate, Maytansine?, ((1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.110,14.03,5)hexacosa-10,12,14(26),16,18-pentaen-6-yl) (2S)-2-(acetyl(methyl)amino)propanoate, (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.110,14.03,5)hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-(acetyl(methyl)amino)propanoate, (11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl) 2-[acetyl(methyl)amino]propanoate, Alanine, N-acetyl-N-methyl-, 6-ester with 11-chloro-6, 21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9, 22-diazatetracyclo(19.3.1.1(10,24).0(3,5))hexacosa-10,12,14(26), 16,18-pentaene-8,23-dione, Alanine, N-acetyl-N-methyl-, 6-ester with 11-chloro-6, 21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9, 22-diazatetracyclo[19.3.1.1(10,24).0(3,5)]hexacosa-10,12,14[26], 16,18-pentaene-8,23-dione, alanine, N-acetyl-N-methyl-, 6-ester with 11-chloro-6, 21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo(19.3.1.1(10,24).0(3,5))hexacosa-10,12,14(26), 16,18-pentaene-8,23-dione, alanine, N-acetyl-N-methyl-, 6-ester with 11-chloro-6, 21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,24).0(3,5)]hexacosa-10,12,14[26], 16,18-pentaene-8,23-dione, L-Alanine, N-acetyl-N-methyl-, 11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8, 23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.110,14.03, 5)hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, (1S-(1R*,2S*, 3R*,5R*,6R*,16E,18E,20S*,21R*))-, L-Alanine, N-acetyl-N-methyl-, 11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8, 23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03, 5]hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, [1S-(1R*,2S*, 3R*,5R*,6R*,16E,18E,20S*,21R*)]-, L-alanine, N-acetyl-N-methyl-, 11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.110,14.03, 5)hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, (1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*)), L-alanine, N-acetyl-N-methyl-, 11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03, 5]hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, [1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*)], SCHEMBL61357, CHEMBL292702, DTXCID701021634, Alanine, N-acetyl-N-methyl-, 6-ester with 11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo(19.3.1.1(10,14).0(3,5))hexacosa-10,12,14(26),16,18-pentaene-8,23-dione, L-Alanine, N-acetyl-N-methyl-, 11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.1(10,14).0(3,5))hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, (1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*))-, N-Acetyl-N-methyl alanine 6-ester with 11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo(19.3.1.1(10,24).0(3,5))hexacosa-10,12,14(26) 16,18-pentaene-8,23-dione, N-Acetyl-N-methyl alanine 6-ester with 11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,24).0(3,5)]hexacosa-10,12,14[26] 16,18-pentaene-8,23-dione, N-Acetyl-N-methyl-L-alanine(1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*))-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo(19.3.1.1(10,14).0(3,5))hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, N-Acetyl-N-methyl-L-alanine[1S-(1R*,2S*,3R*,5R*,6R*,16E,18E,20S*,21R*)]-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1(10,14).0(3,5)]hexacosa-10,12,14(26),16,18-pentaen-6-yl ester, BDBM50480257, LMPK04000017, HY-13674, CS-0007711, NS00057900, D04864, Q6720157, 3GT
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 156.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC2CC2CC(C)CC(CCCCCCC3CCCC(C1)C3)C2
Np Classifier Class Ansa macrolides
Deep Smiles CO[C@@H]/C=C/C=CC)/CcccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)[C@@H]NC=O)C))C))C)))))))C)))Cl
Heavy Atom Count 48.0
Classyfire Class Macrolactams
Scaffold Graph Node Level OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2
Isotope Atom Count 0.0
Molecular Complexity 1300.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[acetyl(methyl)amino]propanoate
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.0
Gsk 4 400 Rule False
Molecular Formula C34H46ClN3O10
Scaffold Graph Node Bond Level O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2
Inchi Key WKPWGQKGSOKKOO-RSFHAFMBSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 6.0
Synonyms maytansin, maytansine
Esol Class Moderately soluble
Functional Groups C/C(C)=C/C=C/C, CC(=O)N(C)C, COC, COC(C)=O, C[C@@]1(C)O[C@H]1C, C[C@@]1(O)CCOC(=O)N1, cCl, cN(C)C(C)=O, cOC
Compound Name Maytansine
Exact Mass 691.287
Formal Charge 0.0
Monoisotopic Mass 691.287
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 692.2
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1
Smiles C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 2.0
Egan Rule False
Np Classifier Superclass Macrolides

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