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1164-98-3 molecular structure
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2-hydroxy-1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}ethan-1-one

ChemBase ID: 112623
Molecular Formular: C21H32O3
Molecular Mass: 332.47698
Monoisotopic Mass: 332.23514488
SMILES and InChIs

SMILES:
CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2C(=O)CO
Canonical SMILES:
OCC(=O)C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O
InChI:
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3
InChIKey:
MOIQRAOBRXUWGN-UHFFFAOYSA-N

Cite this record

CBID:112623 http://www.chembase.cn/molecule-112623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}ethan-1-one
IUPAC Traditional name
21-hydroxypregnenolone
Synonyms
21-HYDROXYPREGNENOLONE
CAS Number
1164-98-3
PubChem SID
162097385
PubChem CID
440705

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05224985 external link Add to cart Please log in.
Data Source Data ID
PubChem 440705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.864726  H Acceptors
H Donor LogD (pH = 5.5) 2.7641103 
LogD (pH = 7.4) 2.7641103  Log P 2.7641103 
Molar Refractivity 95.4589 cm3 Polarizability 37.560345 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05224985 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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