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(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-(((2E)-1-oxo-3-phenyl-2-propen-1-yl)amino)benzenepropanoate

PubChem CID: 10373467

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Compound Synonyms Paclitaxel IMpurity O, 219783-77-4, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]benzenepropanoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-(((2E)-1-oxo-3-phenyl-2-propen-1-yl)amino)benzenepropanoate, ZRT3N9KLH4, CHEMBL500509, N-Cinnamoyl-N-debenzoylpaclitaxel, Paclitaxel Impurity O [EP Impurity], 4,10beta-bis(acetyloxy)-1,7beta-dihydroxy-13alpha-[[(2R,3S)-2-hydroxy-3-phenyl-3-[[(2E)-3-phenylprop-2-enoyl]amino]propanoyl]oxy]-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate, IP145574, Benzenepropanoic acid, ?- hydroxy- ?- [[(2E) - 1- oxo- 3- phenyl- 2- propen- 1- yl] amino] - , (2aR, 4S, 4aS, 6R, 9S, 11S, 12S, 12aR , 12bS) - 6, 12b- bis(acetyloxy) - 12- (benzoyloxy) - 2a, 3, 4, 4a, 5, 6, 9, 10, 11, 12, 12a, 12b- dodecahydro- 4, 11-, Benzenepropanoic acid, alpha-hydroxy-beta-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-, Paclitaxel Impurity O, Benzenepropanoic acid, a-hydroxy-ss-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano
Prediction Swissadme 0.0
Topological Polar Surface Area 221.0
Hydrogen Bond Donor Count 4.0
Inchi Key SESDEFPIFUOEIX-UFWAFWIVSA-N
Fcsp3 0.4285714285714285
Rotatable Bond Count 15.0
Heavy Atom Count 64.0
Compound Name (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl (alphaR,betaS)-alpha-hydroxy-beta-(((2E)-1-oxo-3-phenyl-2-propen-1-yl)amino)benzenepropanoate
Prediction Hob Swissadme 0.0
Exact Mass 879.347
Formal Charge 0.0
Monoisotopic Mass 879.347
Isotope Atom Count 0.0
Molecular Complexity 1870.0
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 879.9
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 11.0
Iupac Name [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -7.418152200000001
Inchi InChI=1S/C49H53NO14/c1-27-33(62-45(58)39(55)38(31-18-12-8-13-19-31)50-36(54)23-22-30-16-10-7-11-17-30)25-49(59)43(63-44(57)32-20-14-9-15-21-32)41-47(6,34(53)24-35-48(41,26-60-35)64-29(3)52)42(56)40(61-28(2)51)37(27)46(49,4)5/h7-23,33-35,38-41,43,53,55,59H,24-26H2,1-6H3,(H,50,54)/b23-22+/t33-,34-,35+,38-,39+,40+,41-,43-,47+,48-,49+/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]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)/C=C/C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
Xlogp 2.9
Defined Bond Stereocenter Count 1.0
Molecular Formula C49H53NO14

  • 1. Outgoing r'ship FOUND_IN to/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients
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