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151636-94-1 molecular structure
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(1S,2S,3R,4S,7R,9R,10S,15S)-4-(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate

ChemBase ID: 176002
Molecular Formular: C29H34O10
Molecular Mass: 542.57426
Monoisotopic Mass: 542.21519729
SMILES and InChIs

SMILES:
C1(=C2C([C@@](C[C@@H]1O)([C@H]([C@H]1[C@](C(=O)C2=O)([C@@H](C[C@@H]2[C@]1(CO2)OC(=O)C)O)C)OC(=O)c1ccccc1)O)(C)C)C
Canonical SMILES:
CC(=O)O[C@@]12CO[C@@H]1C[C@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)C(=O)C1=O)C)C)O
InChI:
InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,22,24,31-32,36H,11-13H2,1-5H3/t17-,18+,19+,22-,24-,27+,28-,29+/m0/s1
InChIKey:
UEDMLPVUDFCAQM-IWVNULRZSA-N

Cite this record

CBID:176002 http://www.chembase.cn/molecule-176002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3R,4S,7R,9R,10S,15S)-4-(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
IUPAC Traditional name
(1S,2S,3R,4S,7R,9R,10S,15S)-4-(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
Synonyms
(2aR,4R,4aS,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,9,10,11,12,12a,12b-decahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,6-dione
10-Deacetyl-10-oxo-baccatin V
10-Dehydrobaccatin V
7-epi-10-Oxo-10-deacetyl Baccatin III
CAS Number
151636-94-1
PubChem SID
164231912
PubChem CID
5316369

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O850100 external link Add to cart
PubChem 5316369 external link
Data Source Data ID Price
TRC
O850100 external link Add to cart Please log in.
Data Source Data ID
PubChem 5316369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.206531  H Acceptors
H Donor LogD (pH = 5.5) 1.6733474 
LogD (pH = 7.4) 1.6733466  Log P 1.6733474 
Molar Refractivity 135.6557 cm3 Polarizability 53.867138 Å3
Polar Surface Area 156.66 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O850100 external link
17-epi-10-Oxo-10-deacetyl Baccatin III is an impurity of Paclitaxel (P132500) and derivatives.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hu, S., et al.: Biocatal. Biotransform., 14, 241 (1997)
  • • Sun, D., et al.: Bioorg. Med. Chem., 9, 1985 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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