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(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl nonanoate
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ChemBase ID:
210062
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Molecular Formular:
C36H62O2
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Molecular Mass:
526.87628
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Monoisotopic Mass:
526.47498122
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SMILES and InChIs
SMILES:
[C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](OC(=O)CCCCCCCC)CC2)C
Canonical SMILES:
CCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2CCCCCCCC)C)C1)C
InChI:
InChI=1S/C36H62O2/c1-5-7-9-11-13-15-17-28-20-22-32-31-21-19-29-27-30(38-34(37)18-16-14-12-10-8-6-2)23-25-36(29,4)33(31)24-26-35(28,32)3/h19,28,30-33H,5-18,20-27H2,1-4H3/t28-,30-,31-,32-,33-,35+,36-/m0/s1
InChIKey:
RVGUHRFMQGWNAX-ITVWNSKRSA-N
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Cite this record
CBID:210062 http://www.chembase.cn/molecule-210062.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl nonanoate
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IUPAC Traditional name
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(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl nonanoate
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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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11.2370615
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LogD (pH = 7.4)
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11.2370615
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Log P
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11.2370615
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Molar Refractivity
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162.1057 cm3
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Polarizability
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64.70043 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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16
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent