pregnenolone sulphate   Click here for help

GtoPdb Ligand ID: 4290

Synonyms: pregnenolone sulfate | PREGS
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 89.05
Molecular weight 396.2
XLogP 3.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OS(=O)(=O)O
Isomeric 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
InChI Key DIJBBUIOWGGQOP-QGVNFLHTSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid
Synonyms Click here for help
pregnenolone sulfate | PREGS
Database Links Click here for help
CAS Registry No. 1247-64-9 (source: Scifinder)
ChEBI CHEBI:35420
ChEMBL Ligand CHEMBL1179605
GtoPdb PubChem SID 178101107
PubChem CID 105074
RCSB PDB Ligand A8W
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Wikipedia Pregnenolone_sulfate