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16-Dehydropregnenolone Acetate

CAT: 0127-OR1029309-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1029309-01Size:5 g
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CAS Number
979-02-2
Synonyms
[ (3S,8R,9S,10R,13S,14S) -17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
MDL Number
MFCD00051130
Purity
98%
Smiles
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

Chemical Information

Dehydropregnenolone acetate

16-Dehydropregnenolone acetate is a steroid ester.

CAS Number979-02-2
PubChem CID92855
IUPAC Name[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC23H32O3
Molecular Weight356.5
XLogP4.5
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity702
SMILES
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI
InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1
InChIKey
MZWRIOUCMXPLKV-RFOVXIPZSA-N
Chemical Structure
2D Structure
2D structure of Dehydropregnenolone acetate
CAS: 979-02-2
CID: 92855
Formula: C23H32O3
MW: 356.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.5
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass356.23514488
Monoisotopic Mass356.23514488
Topological Polar Surface Area43.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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