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114977-28-5 molecular structure
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(1S,2S,3R,5R,7R,9S,10S,12R,15S)-5-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

ChemBase ID: 70517
Molecular Formular: C43H53NO14
Molecular Mass: 807.87922
Monoisotopic Mass: 807.34660538
SMILES and InChIs

SMILES:
C(=O)(c1ccccc1)O[C@H]1[C@@H]2C3[C@H](O[C@@H]3OC(=O)C)C[C@@H]([C@]2(C(=O)[C@@H](C2=C([C@H](C[C@@]1(C2(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C)O)C)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3C4[C@H](O[C@@H]4OC(=O)C)C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)O)c1ccccc1
InChI:
InChI=1S/C43H53NO14/c1-21-26(55-37(51)33(48)31(23-15-11-9-12-16-23)44-39(52)58-40(3,4)5)20-43(53)35(57-36(50)24-17-13-10-14-18-24)30-28-25(56-38(28)54-22(2)45)19-27(46)42(30,8)34(49)32(47)29(21)41(43,6)7/h9-18,25-28,30-33,35,38,46-48,53H,19-20H2,1-8H3,(H,44,52)/t25-,26+,27+,28?,30+,31+,32-,33-,35+,38+,42-,43-/m1/s1
InChIKey:
BEDLLNJKXXVTSX-LWWLJZAUSA-N

Cite this record

CBID:70517 http://www.chembase.cn/molecule-70517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3R,5R,7R,9S,10S,12R,15S)-5-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
IUPAC Traditional name
(1S,2S,3R,5R,7R,9S,10S,12R,15S)-5-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
Synonyms
Docetaxel
CAS Number
114977-28-5
PubChem SID
162036232
PubChem CID
56965763

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56965763 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.983606  H Acceptors 10 
H Donor LogD (pH = 5.5) 3.4272685 
LogD (pH = 7.4) 3.4271567  Log P 3.42727 
Molar Refractivity 203.5817 cm3 Polarizability 81.427376 Å3
Polar Surface Area 224.45 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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