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Alphadolone

CAT: 1596-AR-A06035-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A06035-03Size:50 Units
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CAS Number
14107-37-0
Molecular Formula
C21H32O4
Molecular Weight
348.48
API Name
Alphadolone

Chemical Information

Alphadolone

RN given refers to (3alpha,5alpha)-isomer

CAS Number14107-37-0
PubChem CID9798416
IUPAC Name(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Molecular FormulaC21H32O4
Molecular Weight348.5
XLogP2.6
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity586
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
InChI
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,19+,20-,21-/m0/s1
InChIKey
XWYBFXIUISNTQG-VKMGZQQJSA-N
Chemical Structure
2D Structure
2D structure of Alphadolone
CAS: 14107-37-0
CID: 9798416
Formula: C21H32O4
MW: 348.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight348.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass348.23005950
Monoisotopic Mass348.23005950
Topological Polar Surface Area74.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity586
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

Alternative Products

CatalogName
sc-481719Alphadolone
HY-108068-01Alphadolone acetate
CS-T-99703Alphadolone-d5
TRC-A267785-50MGAlphadolone 21-acetate
HY-W778538Alphadolone 21-β-D-glucuronide
TRC-A575515-0.5MGAlphadolone 3-β-D-Glucuronide
MA16591-01Alphadolone 21-b-D-glucuronide
MA16592-01Alphadolone 3-b-D-glucuronide
sc-481497Alphadolone-d5 21-β-D-Glucuronide
sc-481496Alphadolone-d5 3-β-D-Glucuronide

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