| CAS Number | 1852-38-6 |
| Catalog Number | AG0077IP(AGN-PC-0QE5NU) |
| Chemical Name | Pregnenolone sulfate sodium salt |
| IUPAC Name | sodium;(17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) sulfate |
| InChI | InChI=1S/C21H32O5S.Na/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);/q;+1/p-1 |
| InChI Key | QQVJEIZJHDPTSH-UHFFFAOYSA-M |
| MDL Number | MFCD00056177 |
| Molecular Formula | C21H32NaO5S |
| Molecular Weight | 419.5305 |
| SMILES | C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@H](C(C)=O)CC4)[H])(CC=C1C[C@@H](OS(=O)(=O)O)CC2)[H])[H].[Na] |
| Synonyms | 1852-38-6,
CTK8G2569,
DTXSID80635475,
Sodium 20-oxopregn-5-en-3-yl sulfate,
J-011878,
Pregnenolone sulfate sodium salt,
|
| Complexity | 772 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 418.179g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 418.524g/mol |
| Monoisotopic Mass | 418.179g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 91.9A^2 |
| Undefined Atom Stereocenter Count | 7 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number