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(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate
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ChemBase ID:
182413
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Molecular Formular:
C31H52O2
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Molecular Mass:
456.74338
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Monoisotopic Mass:
456.3967309
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SMILES and InChIs
SMILES:
[C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C
Canonical SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
InChI:
InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28?,29?,30+,31-/m1/s1
InChIKey:
PBWOIPCULUXTNY-OPOHYAHOSA-N
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Cite this record
CBID:182413 http://www.chembase.cn/molecule-182413.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate
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IUPAC Traditional name
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(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate
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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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8.285603
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LogD (pH = 7.4)
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8.285603
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Log P
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8.285603
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Molar Refractivity
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138.9176 cm3
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Polarizability
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55.471222 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
Product Information
Bioassay(PubChem)
Classification
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Rare Genuine Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent