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6997-41-7 molecular structure
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(1S,2R,5S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-9-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl benzoate

ChemBase ID: 161297
Molecular Formular: C34H48O3
Molecular Mass: 504.74312
Monoisotopic Mass: 504.3603454
SMILES and InChIs

SMILES:
C1[C@@H](CC2=CC(=O)[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CCC1[C@@H](CCCC(C)C)C)C)OC(=O)c1ccccc1
Canonical SMILES:
CC(CCC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
InChI:
InChI=1S/C34H48O3/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-34(27,28)5)33(4)18-16-26(20-25(33)21-30(31)35)37-32(36)24-12-7-6-8-13-24/h6-8,12-13,21-23,26-29,31H,9-11,14-20H2,1-5H3/t23-,26+,27?,28+,29+,31+,33+,34-/m1/s1
InChIKey:
CSZVQZAYIQQOMB-XOHJBGAPSA-N

Cite this record

CBID:161297 http://www.chembase.cn/molecule-161297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-9-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl benzoate
IUPAC Traditional name
(1S,2R,5S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-9-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl benzoate
Synonyms
3β-Hydroxy-cholest-5-en-7-one Benzoate
3β-(Benzoyloxy)cholest-5-en-7-one
CAS Number
6997-41-7
PubChem SID
162255432
PubChem CID
46780666

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B208085 external link Add to cart
PubChem 46780666 external link
Data Source Data ID Price
TRC
B208085 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780666 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.199442  H Acceptors
H Donor LogD (pH = 5.5) 9.044683 
LogD (pH = 7.4) 9.044683  Log P 9.044683 
Molar Refractivity 151.0825 cm3 Polarizability 59.572292 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
White Solid expand Show data source
Melting Point
159-160°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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