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(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-yl benzoate
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ChemBase ID:
108118
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Molecular Formular:
C34H48O2
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Molecular Mass:
488.74372
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Monoisotopic Mass:
488.36543078
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SMILES and InChIs
SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
InChI:
InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1
InChIKey:
IHOQNBAZWVTKFK-BVBBTSNESA-N
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Cite this record
CBID:108118 http://www.chembase.cn/molecule-108118.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-yl benzoate
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IUPAC Traditional name
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7-dehydrocholesteryl benzoate
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Synonyms
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7-DEHYDROCHOLESTERYL BENZOATE
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CAS Number
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EC 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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9.202609
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LogD (pH = 7.4)
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9.202609
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Log P
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9.202609
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Molar Refractivity
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151.2885 cm3
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Polarizability
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59.297287 Å3
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Polar Surface Area
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26.3 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent