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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 (2E)-2,3-diphenylprop-2-enoate
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ChemBase ID:
210087
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Molecular Formular:
C42H56O2
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Molecular Mass:
592.89284
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Monoisotopic Mass:
592.42803103
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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)/C(=C/c1ccccc1)/c1ccccc1)CC2)C
Canonical SMILES:
CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C(=C/c1ccccc1)/c1ccccc1
InChI:
InChI=1S/C42H56O2/c1-4-5-6-7-8-15-20-33-22-24-38-36-23-21-34-30-35(25-27-42(34,3)39(36)26-28-41(33,38)2)44-40(43)37(32-18-13-10-14-19-32)29-31-16-11-9-12-17-31/h9-14,16-19,21,29,33,35-36,38-39H,4-8,15,20,22-28,30H2,1-3H3/b37-29+/t33-,35-,36-,38-,39-,41+,42-/m0/s1
InChIKey:
SLEOSPFLNGKQLW-XMAJNESQSA-N
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Cite this record
CBID:210087 http://www.chembase.cn/molecule-210087.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 (2E)-2,3-diphenylprop-2-enoate
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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 (2E)-2,3-diphenylprop-2-enoate
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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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12.129967
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LogD (pH = 7.4)
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12.129967
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Log P
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12.129967
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Molar Refractivity
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184.7411 cm3
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Polarizability
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72.79494 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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12
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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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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent