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17Alpha-Acetoxy Pregnenolone

CAT: 0572-TRC-A167680-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A167680-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2381-45-5
Synonyms
(3beta)-17-(Acetyloxy)-3-hydroxypregn-5-en-20-one; 3beta,17-Dihydroxypregn-5-en-20-one 17-Acetate; 17-Acetoxy-3beta-hydroxypregn-5-en-20-one; NSC 77893;
Hazard Statement
No Data Available
Smiles
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C
Molecular Formula
C23H34O4
Molecular Weight
374.51
Shipping Conditions
Room Temperature

Chemical Information

(3beta)-17-(Acetyloxy)-3-hydroxypregn-5-en-20-one
CAS Number2381-45-5
PubChem CID102250
IUPAC Name[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC23H34O4
Molecular Weight374.5
XLogP3.7
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity696
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)OC(=O)C
InChI
InChI=1S/C23H34O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3/t17-,18+,19-,20-,21-,22-,23-/m0/s1
InChIKey
KRBMZSYRIJAAMS-KIYFCUGLSA-N
Chemical Structure
2D Structure
2D structure of (3beta)-17-(Acetyloxy)-3-hydroxypregn-5-en-20-one
CAS: 2381-45-5
CID: 102250
Formula: C23H34O4
MW: 374.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass374.24570956
Monoisotopic Mass374.24570956
Topological Polar Surface Area63.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity696
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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