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3-epi-Pregnenolone

CAT: 0572-TRC-P712205-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P712205-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19037-28-6
Synonyms
Pregn-5-en-20-one, 3-hydroxy-, (3α)-; Pregn-5-en-20-one, 3α-hydroxy- (8CI); (3α)-3-Hydroxypregn-5-en-20-one; 3α-Hydroxy-20-oxopregn-5-ene; Pregn-5-en-3α-ol-20-one; Δ5-Pregnen-3α-ol-20-one; 3-epi-Pregnenolone
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
C21 H32 O2
Molecular Weight
316.48
InChI
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1
Additionnal Information
IUPAC name: 1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Pregn-5-en-20-one, 3alpha-hydroxy-
CAS Number19037-28-6
PubChem CID146469
IUPAC Name1-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular FormulaC21H32O2
Molecular Weight316.5
XLogP4.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity550
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)O)C)C
InChI
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey
ORNBQBCIOKFOEO-QYYVTAPASA-N
Chemical Structure
2D Structure
2D structure of Pregn-5-en-20-one, 3alpha-hydroxy-
CAS: 19037-28-6
CID: 146469
Formula: C21H32O2
MW: 316.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.5
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass316.240230259
Monoisotopic Mass316.240230259
Topological Polar Surface Area37.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity550
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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