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hexyl {[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}formate
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ChemBase ID:
210243
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Molecular Formular:
C34H58O2S
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Molecular Mass:
530.88812
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Monoisotopic Mass:
530.4157521
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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](SC(=O)OCCCCCC)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)SC(=O)OCCCCCC
InChI:
InChI=1S/C34H58O2S/c1-5-7-9-11-12-13-15-26-17-19-30-29-18-16-27-25-28(37-32(35)36-24-14-10-8-6-2)20-22-34(27,4)31(29)21-23-33(26,30)3/h16,26,28-31H,5-15,17-25H2,1-4H3/t26-,28-,29-,30-,31-,33+,34-/m0/s1
InChIKey:
VLMAOZSPUIFNLW-IQKAZFNHSA-N
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Cite this record
CBID:210243 http://www.chembase.cn/molecule-210243.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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hexyl {[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}formate
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IUPAC Traditional name
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hexyl {[(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]sulfanyl}formate
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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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11.248514
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LogD (pH = 7.4)
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11.248514
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Log P
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11.248514
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Molar Refractivity
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160.9661 cm3
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Polarizability
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64.1186 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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15
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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