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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
Topological Polar Surface Area 221.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1870.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation False
Prediction Hob 0.0
Xlogp 2.9
Is Pains False
Molecular Formula C49H53NO14
Prediction Swissadme 0.0
Inchi Key SESDEFPIFUOEIX-UFWAFWIVSA-N
Fcsp3 0.4285714285714285
Rotatable Bond Count 15.0
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
Brenk Violation True
Monoisotopic Mass 879.347
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 879.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 1.0
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
Defined Bond Stereocenter Count 1.0

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