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20835-91-0 molecular structure
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(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,7,8-triol

ChemBase ID: 304294
Molecular Formular: C29H52O3
Molecular Mass: 448.72138
Monoisotopic Mass: 448.39164552
SMILES and InChIs

SMILES:
C1[C@@H](C[C@]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)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@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C
InChI:
InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
InChIKey:
VGSSUFQMXBFFTM-METNKUIYSA-N

Cite this record

CBID:304294 http://www.chembase.cn/molecule-304294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,7,8-triol
IUPAC Traditional name
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,7,8-triol
Synonyms
Stigmastane-3β,5α,6β-triol
CAS Number
20835-91-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00437
Data Source Data ID Price
BioBioPha
BBP00437 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.287488  H Acceptors
H Donor LogD (pH = 5.5) 5.943059 
LogD (pH = 7.4) 5.9430585  Log P 5.943059 
Molar Refractivity 131.7621 cm3 Polarizability 53.091534 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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