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(3a)-Allopregnanolone

CAT: 0572-TRC-A547100-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A547100-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
516-54-1
Synonyms
(+)-3alpha,-Hydroxy-5alpha,-pregnan-20-one; (3alpha,,5alpha,)-3-Hydroxypregnan-20-one; 3alpha,,5alpha,-THP; 3alpha,,5alpha,-Tetrahydroprogesterone; 3alpha,-Hydroxy-5alpha,-dihydroprogesterone; 3alpha,-Hydroxy-5alpha,-pregnan-20-one; 3alpha,-Hydroxy-5alpha,-pregnane-20-one; 5alpha,-Pregnan-3alpha,-ol-20-one; 5alpha,-Pregnane-3alpha,-ol-20-one; Allopregnan-3alpha,-ol-20-one; Allopregnanolone; Allotetrahydroprogesterone;
Hazard Statement
May cause drowsiness or dizziness
Purity
>95% (HPLC)
Smiles
C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@H](C(C)=O)CC4)[H])(CC[C@]1(C[C@H](O)CC2)[H])[H])[H]
Molecular Formula
C21 H34 O2
Molecular Weight
318.49
InChI
InChI=1S/C20H32O2/c1-19-9-7-15(22)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h12-18,22H,3-11H2,1-2H3/t13-,14+,15+,16-,17-,18-,19-,20+/m0/s1
Additionnal Information
IUPAC name: 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Allopregnanolone

Brexanolone is a 3-hydroxy-5alpha-pregnan-20-one in which the hydroxy group at position 3 has alpha-configuration. It is a metabolite of the sex hormone progesterone and used for the treatment of postpartum depression in women. It has a role as an antidepressant, a sedative, an intravenous anaesthetic, a GABA modulator and a human metabolite.

CAS Number516-54-1
PubChem CID92786
IUPAC Name1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular FormulaC21H34O2
Molecular Weight318.5
XLogP4.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity500
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
AURFZBICLPNKBZ-SYBPFIFISA-N
Chemical Structure
2D Structure
2D structure of Allopregnanolone
CAS: 516-54-1
CID: 92786
Formula: C21H34O2
MW: 318.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.5
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass318.255880323
Monoisotopic Mass318.255880323
Topological Polar Surface Area37.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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