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64998-19-2 molecular structure
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(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol

ChemBase ID: 304493
Molecular Formular: C29H48O2
Molecular Mass: 428.69022
Monoisotopic Mass: 428.36543078
SMILES and InChIs

SMILES:
C1[C@@H](CC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)/C=C/[C@H](C(C)C)CC)C)O)O
Canonical SMILES:
CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C
InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
InChIKey:
DPNNWDOFSGOYEK-KQASBSEXSA-N

Cite this record

CBID:304493 http://www.chembase.cn/molecule-304493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol
IUPAC Traditional name
(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol
Synonyms
7α-Hydroxystigmasterol
CAS Number
64998-19-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00694
Data Source Data ID Price
BioBioPha
BBP00694 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.204233  H Acceptors
H Donor LogD (pH = 5.5) 6.3296976 
LogD (pH = 7.4) 6.3296976  Log P 6.3296976 
Molar Refractivity 132.3212 cm3 Polarizability 52.01919 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
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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