Pregnenolone-3,21-disulfate

Base Information

• Chemical Name: Pregnenolone-3,21-disulfate
• CAS No.: 5639-07-6
• Molecular Formula: C21H32 O9 S2
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID30971815
• Nikkaji Number: J866.539G
• Wikidata: Q82955433
• Mol file: 5639-07-6.mol

Synonyms:Pregnenolone-3,21-disulfate;5639-07-6;[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-sulfooxyacetyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;Pregnenolone disulfate;DTXSID30971815;CHEBI:133695;20-Oxopregn-5-ene-3,21-diyl bis(hydrogen sulfate);20-oxopregn-5-ene-3beta,21-diyl bis(hydrogen sulfate);Pregn-5-en-20-one, 3,21-bis(sulfooxy)-, (3beta)-;(3beta)-20-oxopregn-5-ene-3,21-diyl bis(hydrogen sulfate)

Chemical Property of Pregnenolone-3,21-disulfate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.45g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 492.14877494
• Heavy Atom Count: 32
• Complexity: 1010

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MSDS Files:

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2C(=O)COS(=O)(=O)O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C

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