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11alpha-Hydroxyallopregnane-3,20-dione

CAT: 0572-TRC-H741065-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H741065-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
565-96-8
Hazard Statement
No Data Available
Smiles
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
Molecular Formula
C21 H32 O3
Molecular Weight
332.477
InChI
InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15-,16+,17-,18+,19+,20-,21+/m0/s1
Additionnal Information
IUPAC name: (5S,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature

Chemical Information

Pregnane-3,20-dione, 11-hydroxy-, (5alpha,11alpha)-
CAS Number565-96-8
PubChem CID222807
IUPAC Name(5S,8S,9S,10S,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC21H32O3
Molecular Weight332.5
XLogP3.1
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity569
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI
InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15-,16+,17-,18+,19+,20-,21+/m0/s1
InChIKey
XHCCPSKYYJBSAA-ZOVJPLRPSA-N
Chemical Structure
2D Structure
2D structure of Pregnane-3,20-dione, 11-hydroxy-, (5alpha,11alpha)-
CAS: 565-96-8
CID: 222807
Formula: C21H32O3
MW: 332.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.5
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass332.23514488
Monoisotopic Mass332.23514488
Topological Polar Surface Area54.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity569
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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Alternative Products

CatalogName
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5043595α-PREGNAN-3, 20-DIONE 20-ETHYLENEKETAL
5039684-PREGNEN-3, 20-DIONE 20-ETHYLENEKETAL
5041745β-PREGNAN-3, 20-DIONE 20-ETHYLENEKETAL
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