Home > Compound List > Compound details
1247-64-9 molecular structure
click picture or here to close

[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxidanesulfonic acid

ChemBase ID: 129099
Molecular Formular: C21H32O5S
Molecular Mass: 396.54078
Monoisotopic Mass: 396.19704512
SMILES and InChIs

SMILES:
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OS(=O)(=O)O)C)C
Canonical SMILES:
CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O
InChI:
InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey:
DIJBBUIOWGGQOP-QGVNFLHTSA-N

Cite this record

CBID:129099 http://www.chembase.cn/molecule-129099.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxidanesulfonic acid
IUPAC Traditional name
pregnenolone sulfate
Synonyms
Pregn-sulf
Pregnenolone monosulfate
Pregnenolone hydrogen sulfate
Pregnenolone 3β-sulfate
5-Pregnen-3β-ol-20-one sulfate
(3β)-3-(Sulfooxy)pregn-5-en-20-one
5-Pregnen-3β-sulfate-20-one
20-Oxo-5-pregnen-3β-yl sulfate
Pregnenolone sulfate
CAS Number
1247-64-9
PubChem SID
162223398
PubChem CID
105074
CHEMBL
141573
Wikipedia Title
Pregnenolone_sulfate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.3632754  H Acceptors
H Donor LogD (pH = 5.5) 1.2599596 
LogD (pH = 7.4) 1.2599456  Log P 3.6363442 
Molar Refractivity 103.7485 cm3 Polarizability 41.663044 Å3
Polar Surface Area 80.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle