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387-79-1 molecular structure
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(1S,2S,10R,11S,14R,15S)-14-ethyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-4-one

ChemBase ID: 125180
Molecular Formular: C21H34O3
Molecular Mass: 334.49286
Monoisotopic Mass: 334.25079495
SMILES and InChIs

SMILES:
CC[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES:
CC[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC(=O)C(C2)O
InChI:
InChI=1S/C21H34O3/c1-4-21(24)10-8-16-14-6-5-13-11-17(22)18(23)12-19(13,2)15(14)7-9-20(16,21)3/h13-17,22,24H,4-12H2,1-3H3/t13?,14-,15+,16+,17?,19+,20+,21-/m1/s1
InChIKey:
QPLFSAZMHUAMKE-FOCOMJRBSA-N

Cite this record

CBID:125180 http://www.chembase.cn/molecule-125180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,10R,11S,14R,15S)-14-ethyl-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-4-one
IUPAC Traditional name
17-hydroxypregnenolone
Synonyms
17-Hydroxypregnenolone
CAS Number
387-79-1
PubChem SID
162219530
PubChem CID
22833520
3032570
Chemspider ID
17215939
Wikipedia Title
17-Hydroxypregnenolone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.399552  H Acceptors
H Donor LogD (pH = 5.5) 3.3432903 
LogD (pH = 7.4) 3.3432903  Log P 3.3432908 
Molar Refractivity 94.2575 cm3 Polarizability 37.801956 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Pharmacology Properties Bioassay(PubChem)
Melting Point
268°C (514.4°F) expand Show data source
Metabolism
Adrenal, Gonads expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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