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113626-76-9 molecular structure
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(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,8-diol

ChemBase ID: 304584
Molecular Formular: C29H50O2
Molecular Mass: 430.7061
Monoisotopic Mass: 430.38108084
SMILES and InChIs

SMILES:
C1[C@@H](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)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](C2=C[C@H](CC[C@]12C)O)O)C
InChI:
InChI=1S/C29H50O2/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/h16,18-25,27,30-31H,7-15,17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,27-,28-,29-/m1/s1
InChIKey:
OOUCIUZOGLWLAN-NDDUEHJASA-N

Cite this record

CBID:304584 http://www.chembase.cn/molecule-304584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,8-diol
IUPAC Traditional name
(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,8-diol
Synonyms
Stigmast-4-ene-3β,6β-diol
CAS Number
113626-76-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00800
Data Source Data ID Price
BioBioPha
BBP00800 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.402  H Acceptors
H Donor LogD (pH = 5.5) 6.769573 
LogD (pH = 7.4) 6.769573  Log P 6.769573 
Molar Refractivity 131.1276 cm3 Polarizability 52.255466 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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