[3H]pregnenolone sulphate   Click here for help

GtoPdb Ligand ID: 6504

Synonyms: [3H]-pregnenolone sulfate
PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: The position of the radiolabelled hydrogen atom in this compound is unspecified.
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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 Synthetic organic
IUPAC Name Click here for help
[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Synonyms Click here for help
[3H]-pregnenolone sulfate
Database Links Click here for help
ChEMBL Ligand CHEMBL1179605
GtoPdb PubChem SID 178103118
PubChem CID 105074
RCSB PDB Ligand A8W
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