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16a-Hydroxycortisol

CAT: 0926-FH165346-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FH165346-01Size:2 mg
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CAS Number
1171-81-9
Smiles
C[C@]12CCC (=O) C=C1CC[C@@H]3[C@@H]2[C@H] (C[C@]4 ([C@H]3C[C@H] ([C@@]4 (C (=O) CO) O) O) C) O
Molecular Formula
C21H30O6
Molecular Weight
378.46 g/mol
Controlled
No

Chemical Information

11beta,16alpha,17,21-Tetrahydroxypregn-4-ene-3,20-dione
CAS Number1171-81-9
PubChem CID102003
IUPAC Name(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H30O6
Molecular Weight378.5
XLogP1.2
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity715
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3C[C@H]([C@@]4(C(=O)CO)O)O)C)O
InChI
InChI=1S/C21H30O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h7,13-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKey
SQPRYYSTJMNHSK-ILNISADRSA-N
Chemical Structure
2D Structure
2D structure of 11beta,16alpha,17,21-Tetrahydroxypregn-4-ene-3,20-dione
CAS: 1171-81-9
CID: 102003
Formula: C21H30O6
MW: 378.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass378.20423867
Monoisotopic Mass378.20423867
Topological Polar Surface Area115 Ų
Heavy Atom Count27
Formal Charge0
Complexity715
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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