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20Beta-Dihydrocortisol 21-Acetate

CAT: 0572-TRC-D448746-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D448746-100MGSize:100 mg
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CAS Number
66774-49-0
Synonyms
11beta,17,20beta,21-Tetrahydroxypregn-4-en-3-one 21-Acetate; (11beta,20R)-21-(Acetyloxy)-11,17,20-trihydroxy-pregn-4-en-3-one;
Hazard Statement
No Data Available
Smiles
CC(=O)OC[C@@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
Molecular Formula
C23H34O6
Molecular Weight
406.51
Shipping Conditions
Room Temperature

Chemical Information

20b-Dihydrocortisol 21-Acetate
CAS Number66774-49-0
PubChem CID99568410
IUPAC Name[(2R)-2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
Molecular FormulaC23H34O6
Molecular Weight406.5
XLogP0.9
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity746
SMILES
CC(=O)OC[C@H]([C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O)O
InChI
InChI=1S/C23H34O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-20,26-28H,4-9,11-12H2,1-3H3/t16-,17-,18-,19+,20+,21-,22-,23-/m0/s1
InChIKey
VUUVQSSKKHJUHI-CGDAUVCTSA-N
Chemical Structure
2D Structure
2D structure of 20b-Dihydrocortisol 21-Acetate
CAS: 66774-49-0
CID: 99568410
Formula: C23H34O6
MW: 406.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.5
XLogP30.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass406.23553880
Monoisotopic Mass406.23553880
Topological Polar Surface Area104 Ų
Heavy Atom Count29
Formal Charge0
Complexity746
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

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