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Baccatin Iii

PubChem CID: 65366

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Compound Synonyms Baccatin III, 27548-93-2, BACCATINE III, NSC 330753, UNII-40K5PZ0K67, CHEBI:32898, 40K5PZ0K67, BACCATIN III [WHO-DD], NSC-330753, 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-, 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-, [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, [2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate, 7,11-METHANO-5H-CYCLODECA(3,4)BENZ(1,2-B)OXET-5-ONE, 6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-DODECAHYDRO-4,9,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-, 13-O-De[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]paclitaxel (Baccatin III), Baccatin III?, ((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate, (2AR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 4,12-Bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo(11.3.1.0,.0,)heptadec-13-en-2-yl benzoic acid, 4,12-Bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acid, MFCD00153921, Baccatin III (Standard), CHEMBL288043, SCHEMBL3118475, HY-N6985R, EX-A832, OVMSOCFBDVBLFW-VHLOTGQHSA-N, DTXSID301029474, Baccatin III, >=95% (HPLC), HY-N6985, AKOS024462641, CCG-208344, FB18122, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(Benzoyloxy)-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b-diyl diacetate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, AS-35071, PACLITAXEL IMPURITY N [EP IMPURITY], CS-0013149, NS00093867, Q15410249, Baccatin III, O-De[(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phenylpropanoyl]paclitaxel, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(benzoyloxy)-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihyd roxy-4a,8,13,13-tetramethyl-7,11-methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, NSC 330753, 4,10beta-bis(acetyloxy)-1,7beta,13alpha-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate (13-O-de[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]paclitaxel, 636-675-9, R3Q
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CC1C2CCCC(CC(C)C3CCC4CCC4C31)C2)C1CCCCC1
Np Classifier Class Taxane diterpenoids, Tetracyclic diterpenoids
Deep Smiles CC=O)O[C@H]C=O)[C@]C)[C@@H]O)C[C@@H][C@][C@H]6[C@@H][C@]CC%12=CC)[C@@H]O)C6))))C)C))O))OC=O)cccccc6))))))))))CO4))OC=O)C
Heavy Atom Count 42.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2CCCC(C2)C(OC(O)C2CCCCC2)C2C1CCC1OCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1200.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id Q862F3, n.a., O42275, P81908
Iupac Name [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 1.2
Gsk 4 400 Rule False
Molecular Formula C31H38O11
Scaffold Graph Node Bond Level O=C(OC1C2CCC=C(CC(=O)C3CCC4OCC4C31)C2)c1ccccc1
Prediction Swissadme 0.0
Inchi Key OVMSOCFBDVBLFW-VHLOTGQHSA-N
Silicos It Class Moderately soluble
Fcsp3 0.6129032258064516
Logs -4.39
Rotatable Bond Count 7.0
Logd 1.904
Synonyms baccatin iii, baccatine iii
Esol Class Soluble
Functional Groups CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC, cC(=O)OC
Compound Name Baccatin Iii
Prediction Hob Swissadme 0.0
Exact Mass 586.241
Formal Charge 0.0
Monoisotopic Mass 586.241
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 586.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.876845085714287
Inchi InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
Smiles CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Diterpenoids

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