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2-Debenzoyl-2-tigloylpaclitaxel

PubChem CID: 11803607

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Compound Synonyms Iso Cephalomannine, Isocephalomannine, 173101-54-7, 2-Debenzoyl-2-tigloylpaclitaxel, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-2-methylbut-2-enoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaS)-beta-(benzoylamino)-alpha-hydroxybenzenepropanoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl (alphaR,betaS)-beta-(benzoylamino)-alpha-hydroxybenzenepropanoate, S8ZT32GU6D, YJXDCLDHHJRTGV-WBYYIXQISA-, DTXSID10472971, 2-O-debenzoyl-2-O-tigloylpaclitaxel, 4,10beta-bis(acetyloxy)-13alpha-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7beta-dihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl (2E)-2-methylbut-2-enoate, PACLITAXEL IMPURITY A [EP IMPURITY], 2-Debenzoyl Paclitaxel-2-(2-Methyl-2-Butenoate), (alphaR,betaS)-beta-(Benzoylamino)-alpha-hydroxybenzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,1, 692-826-9, 931-351-6, Benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-, InChI=1/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(
Topological Polar Surface Area 221.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 60.0
Isotope Atom Count 0.0
Molecular Complexity 1790.0
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-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-2-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 2.0
Molecular Formula C45H53NO14
Prediction Swissadme 0.0
Inchi Key YJXDCLDHHJRTGV-WBYYIXQISA-N
Fcsp3 0.5111111111111111
Logs -4.656
Rotatable Bond Count 14.0
Logd 2.359
Compound Name 2-Debenzoyl-2-tigloylpaclitaxel
Prediction Hob Swissadme 0.0
Exact Mass 831.347
Formal Charge 0.0
Monoisotopic Mass 831.347
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 831.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 1.0
Esol -6.565454400000002
Inchi InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
Smiles C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@]([C@H](C[C@@H]3[C@]2(CO3)OC(=O)C)O)(C(=O)[C@@H](C4=C([C@H](C[C@@]1(C4(C)C)O)OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)C)OC(=O)C)C
Nring 6.0
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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