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36450-02-9 molecular structure
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(1S,2R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 304000
Molecular Formular: C29H48O2
Molecular Mass: 428.69022
Monoisotopic Mass: 428.36543078
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)CC[C@H](C(C)C)CC)C)C
Canonical SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C
InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
InChIKey:
IWNCBADONFSAAW-NFVQQQKOSA-N

Cite this record

CBID:304000 http://www.chembase.cn/molecule-304000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
6β-Hydroxystigmast-4-en-3-one
CAS Number
36450-02-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00066
Data Source Data ID Price
BioBioPha
BBP00066 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 7.1809115 
LogD (pH = 7.4) 7.1809115  Log P 7.1809115 
Molar Refractivity 130.2302 cm3 Polarizability 51.705498 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five false  Acid pKa 14.545774 
H Acceptors

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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