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705973-69-9 molecular structure
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(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentakis(acetyloxy)-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl benzoate

ChemBase ID: 304123
Molecular Formular: C37H46O15
Molecular Mass: 730.75214
Monoisotopic Mass: 730.28367077
SMILES and InChIs

SMILES:
C12=C([C@H]([C@@H]([C@](C1(C)C)([C@H]([C@H]1[C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@H](C[C@@H]2[C@]1(CO2)OC(=O)C)OC(=O)C)C)O)O)OC(=O)c1ccccc1)OC(=O)C)C
Canonical SMILES:
CC(=O)O[C@@H]1C(=C2[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]3([C@H]([C@@H]([C@]([C@H]1OC(=O)c1ccccc1)(C2(C)C)O)O)[C@@]1(CO[C@@H]1C[C@@H]3OC(=O)C)OC(=O)C)C)C
InChI:
InChI=1S/C37H46O15/c1-17-26-28(49-20(4)40)31(50-21(5)41)35(9)24(47-18(2)38)15-25-36(16-46-25,52-22(6)42)29(35)30(43)37(45,34(26,7)8)32(27(17)48-19(3)39)51-33(44)23-13-11-10-12-14-23/h10-14,24-25,27-32,43,45H,15-16H2,1-9H3/t24-,25+,27+,28+,29-,30-,31-,32-,35+,36-,37-/m0/s1
InChIKey:
ZZJVBWJAVYPFDJ-PRWXGGKJSA-N

Cite this record

CBID:304123 http://www.chembase.cn/molecule-304123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentakis(acetyloxy)-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl benzoate
IUPAC Traditional name
(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentakis(acetyloxy)-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl benzoate
Synonyms
14β-Benzoyloxy-2-deacetylbaccatin VI
CAS Number
705973-69-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00202
Data Source Data ID Price
BioBioPha
BBP00202 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.389729  H Acceptors
H Donor LogD (pH = 5.5) 0.90844506 
LogD (pH = 7.4) 0.90844065  Log P 0.9084451 
Molar Refractivity 174.5918 cm3 Polarizability 71.03271 Å3
Polar Surface Area 207.49 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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