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Pregnenolone monosulfate

CAT: 0127-BUP02269Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1247-64-9
Synonyms
3ß-Hydroxy-5-pregnen-20-one monosulfate
Purity
=98%
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]

Chemical Information

Pregnenolone sulfate

Pregnenolone sulfate is a steroid sulfate. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor and a human metabolite. It is functionally related to a pregnenolone. It is a conjugate acid of a pregnenolone sulfate(1-).

CAS Number1247-64-9
PubChem CID105074
IUPAC Name[(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
Molecular FormulaC21H32O5S
Molecular Weight396.5
XLogP3.8
Topological Polar Surface Area89.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity766
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
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
Chemical Structure
2D Structure
2D structure of Pregnenolone sulfate
CAS: 1247-64-9
CID: 105074
Formula: C21H32O5S
MW: 396.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.5
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass396.19704529
Monoisotopic Mass396.19704529
Topological Polar Surface Area89.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity766
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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