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Pregnenolone Impurity 16

CAT: 1299-RM-P183616-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P183616-01Size:10 mg
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CAS Number
23549-24-8
Synonyms
(3S,8R,9S,10R,13S,14S) -17- ((E) -1- (hydroxyimino) ethyl) -10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
Molecular Formula
C23H33NO3
Molecular Weight
371.52
Target Alternative Name
Pregnenolone
Product Name Synonym
(3S,8R,9S,10R,13S,14S) -17- ((E) -1- (hydroxyimino) ethyl) -10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate

Chemical Information

[(3S,8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CAS Number23549-24-8
PubChem CID5484383
IUPAC Name[(3S,8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC23H33NO3
Molecular Weight371.5
XLogP4.8
Topological Polar Surface Area58.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity736
SMILES
C/C(=N\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/C23H33NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21,26H,6,8-13H2,1-4H3/b24-14+/t17-,18-,20-,21-,22-,23+/m0/s1
InChIKey
OVKSHCIVDWZSJD-PYABZAOMSA-N
Chemical Structure
2D Structure
2D structure of [(3S,8R,9S,10R,13S,14S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CAS: 23549-24-8
CID: 5484383
Formula: C23H33NO3
MW: 371.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight371.5
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass371.24604391
Monoisotopic Mass371.24604391
Topological Polar Surface Area58.9 Ų
Heavy Atom Count27
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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