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112244-29-8 molecular structure
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(1S,2R,5S,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,8-diol

ChemBase ID: 305075
Molecular Formular: C29H52O2
Molecular Mass: 432.72198
Monoisotopic Mass: 432.3967309
SMILES and InChIs

SMILES:
C1[C@@H](C[C@H]2[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)O
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]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)C
InChI:
InChI=1S/C29H52O2/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/h18-27,30-31H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,28-,29-/m1/s1
InChIKey:
FFLGORGANMRISQ-SJSKENPGSA-N

Cite this record

CBID:305075 http://www.chembase.cn/molecule-305075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,8-diol
IUPAC Traditional name
(1S,2R,5S,7S,8S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,8-diol
Synonyms
Stigmastane-3,6-diol
CAS Number
112244-29-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01462
Data Source Data ID Price
BioBioPha
BBP01462 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.751588  H Acceptors
H Donor LogD (pH = 5.5) 6.9412913 
LogD (pH = 7.4) 6.9412913  Log P 6.9412913 
Molar Refractivity 130.5086 cm3 Polarizability 52.492123 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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