CID 6438455
PubChem CID: 6438455
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| Compound Synonyms | Maytanprine, NSC165013, 38997-09-0, Maytansine, N(2')-deacetyl-N(2')-(1-oxopropyl)- (9CI), (chloro-hydroxy-dimethoxy-tetramethyl-dioxo-[?]yl) 2-[methyl(propanoyl)amino]propanoate, [(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] 2-[methyl(propanoyl)amino]propanoate |
|---|---|
| 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)CNC=O)CC)))C))C)))))))C)))Cl |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCC2OC2CC2CC(CCCCCCC3CCCC(C3)N1)NC(O)O2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| 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] 2-[methyl(propanoyl)amino]propanoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H48ClN3O10 |
| Scaffold Graph Node Bond Level | O=C1CCC2OC2CC2CC(CC=CC=CCc3cccc(c3)N1)NC(=O)O2 |
| Inchi Key | BVXGVRDMHBYRCQ-IKGIXDAQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | maytanprine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C(C)=C/C=C/C, CC(=O)N(C)C, CC(=O)OC, COC, C[C@@]1(C)O[C@H]1C, C[C@@]1(O)CCOC(=O)N1, cCl, cN(C)C(C)=O, cOC |
| Compound Name | CID 6438455 |
| Exact Mass | 705.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 705.303 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 706.2 |
| 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/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11+,19-12+/t20-,21?,25+,26-,27+,31+,34+,35+/m1/s1 |
| Smiles | CCC(=O)N(C)C(C)C(=O)O[C@H]1CC(=O)N(C2=C(C(=CC(=C2)C/C(=C/C=C/[C@H]([C@]3(C[C@@H]([C@H]([C@H]4[C@]1(O4)C)C)OC(=O)N3)O)OC)/C)OC)Cl)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Macrolides |
- 1. Outgoing r'ship
FOUND_INto/from Gymnosporia Acuminata (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Gymnosporia Ovata (Plant) Rel Props:Reference:ISBN:9788185042114