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547-97-7 molecular structure
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(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

ChemBase ID: 167793
Molecular Formular: C27H46O3
Molecular Mass: 418.65234
Monoisotopic Mass: 418.34469533
SMILES and InChIs

SMILES:
C1C(=O)C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@@H](C2)O)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCCC(C)C)C)C)C
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C)C
InChI:
InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey:
HHVQPBXBALLUDF-QORHGLQKSA-N

Cite this record

CBID:167793 http://www.chembase.cn/molecule-167793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
IUPAC Traditional name
(1S,2S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
Synonyms
(5β,7α,12α)-7,12-Dihydroxy-cholestan-3-one
7α,12α-Dihydroxy-5β-cholestan-3-one
CAS Number
547-97-7
PubChem SID
162261926
PubChem CID
5284271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D452410 external link Add to cart
PubChem 5284271 external link
Data Source Data ID Price
TRC
D452410 external link Add to cart Please log in.
Data Source Data ID
PubChem 5284271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.986677  H Acceptors
H Donor LogD (pH = 5.5) 5.1863933 
LogD (pH = 7.4) 5.1863933  Log P 5.1863933 
Molar Refractivity 121.8464 cm3 Polarizability 48.85596 Å3
Polar Surface Area 57.53 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
202-205°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D452410 external link
Substrate for 3α-Hydroxysteroid Dehydrogenase in primary bile acid biosynthesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Aringer, L., et al.: J. Lip. Res., 16, 426 (1965)
  • • Berseus, O., et al.: J. Biol. Chem., 240, 2396 (1965)
  • • Berseus, O., et al.: Eur. J. Biochem., 2, 503 (1965)
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PATENTS

PATENTS

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INTERNET

INTERNET

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