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β-Cortolone

CAT: 0926-AAA66766Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA66766Size:100 mg
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CAS Number
667-66-3
Smiles
CC12CCC (CC1CCC3C2C (=O) CC4 (C3CCC4 (C (CO) O) O) C) O
Molecular Formula
C21H34O5
Molecular Weight
366.5 g/mol
Controlled
No

Chemical Information

beta-Cortolone

Beta-Cortolone is a 21-hydroxy steroid.

CAS Number667-66-3
PubChem CID245259
IUPAC Name(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Molecular FormulaC21H34O5
Molecular Weight366.5
XLogP1.8
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity593
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O
InChI
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17-,18-,19+,20+,21+/m1/s1
InChIKey
JXCOSKURGJMQSG-AIEJOZITSA-N
Chemical Structure
2D Structure
2D structure of beta-Cortolone
CAS: 667-66-3
CID: 245259
Formula: C21H34O5
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass366.24062418
Monoisotopic Mass366.24062418
Topological Polar Surface Area98 Ų
Heavy Atom Count26
Formal Charge0
Complexity593
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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