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(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-bis(acetyloxy)-1,8,9-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
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ChemBase ID:
171028
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Molecular Formular:
C47H51NO15
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Molecular Mass:
869.90554
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Monoisotopic Mass:
869.32586994
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SMILES and InChIs
SMILES:
C12=C([C@H](C[C@](C1(C)C)([C@H]([C@H]1[C@](C(=O)[C@@H]2OC(=O)C)([C@H]([C@@H]([C@@H]2[C@]1(CO2)OC(=O)C)O)O)C)OC(=O)c1ccccc1)O)OC(=O)[C@@H]([C@@H](NC(=O)c1ccccc1)c1ccccc1)O)C
Canonical SMILES:
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)[C@H](O)[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
InChI:
InChI=1S/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1
InChIKey:
NDCWHEDPSFRTDA-FJMWQILYSA-N
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Cite this record
CBID:171028 http://www.chembase.cn/molecule-171028.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-bis(acetyloxy)-1,8,9-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
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IUPAC Traditional name
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Synonyms
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6α-Hydroxy Taxol
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6α-Hydroxy Paclitaxel
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.862219
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H Acceptors
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11
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H Donor
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5
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LogD (pH = 5.5)
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2.8485265
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LogD (pH = 7.4)
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2.847051
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Log P
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2.8485453
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Molar Refractivity
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219.3916 cm3
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Polarizability
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87.20104 Å3
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Polar Surface Area
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241.52 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent