Dihydroallocortisone acetate

CAT: 0926-FD67766-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-FD67766-01Size:1 g

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CAS Number

3751-02-8

Synonyms

5alpha-Dihydrocortisone 21-acetate;5alpha-Pregnan-17alpha,21-diol-3,11,20-trione acetate

MDL Number

MFCD00021111

Smiles

CC (=O) OCC (=O) [C@@]1 (O) CC[C@H]2[C@@H]3CC[C@H]4CC (=O) CC[C@]4 (C) [C@H]3C (=O) C[C@]12C

Molecular Formula

C23H32O6

Molecular Weight

404.5 g/mol

Controlled

Chemical Information

17-Hydroxy-3,11,20-trioxopregnan-21-yl acetate

CAS Number	3751-02-8
PubChem CID	222294
IUPAC Name	[2-(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 Formula	C23H32O6
Molecular Weight	404.5
XLogP	1.8
Topological Polar Surface Area	97.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	773

SMILES

CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4C3(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

InChIKey

AZCNJEFLSOQGST-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3751-02-8

CID: 222294

Formula: C23H32O6

MW: 404.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	404.5
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	404.21988874
Monoisotopic Mass	404.21988874
Topological Polar Surface Area	97.7 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	773
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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