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Dihydrocortisone 21-acetate

CAT: 0926-FD66539-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FD66539-01Size:5 mg
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CAS Number
1499-59-8
Synonyms
5beta-Pregnan-17alpha,21-diol-3,11,20-trione 21-acetate
MDL Number
MFCD00064933
Smiles
CC (=O) OCC (=O) [C@]1 (CC[C@@H]2[C@@]1 (CC (=O) [C@H]3[C@H]2CC[C@H]4[C@@]3 (CCC (=O) C4) C) C) O
Molecular Formula
C23H32O6
Molecular Weight
404.5 g/mol
Controlled
No

Chemical Information

Dihydrocortisone acetate
CAS Number1499-59-8
PubChem CID229293
IUPAC Name[2-[(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Molecular FormulaC23H32O6
Molecular Weight404.5
XLogP1.8
Topological Polar Surface Area97.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity773
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)O
InChI
InChI=1S/C23H32O6/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/h14,16-17,20,28H,4-12H2,1-3H3/t14-,16+,17+,20-,21+,22+,23+/m1/s1
InChIKey
AZCNJEFLSOQGST-LPEMZKRWSA-N
Chemical Structure
2D Structure
2D structure of Dihydrocortisone acetate
CAS: 1499-59-8
CID: 229293
Formula: C23H32O6
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass404.21988874
Monoisotopic Mass404.21988874
Topological Polar Surface Area97.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity773
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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