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6-Dehydro-11-deoxy Cortisol

CAT: 0572-TRC-D229581-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D229581-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70081-51-5
Hazard Statement
No Data Available
Smiles
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO
Molecular Formula
C21 H28 O4
Molecular Weight
344.445
InChI
InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3-4,11,15-17,22,25H,5-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
Additionnal Information
IUPAC name: (8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature

Chemical Information

17,21-Dihydroxypregna-4,6-diene-3,20-dione
CAS Number70081-51-5
PubChem CID226025
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H28O4
Molecular Weight344.4
XLogP2.3
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity692
SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
InChI
InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3-4,11,15-17,22,25H,5-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
InChIKey
ZOAWGBBOUUOQBP-OBQKJFGGSA-N
Chemical Structure
2D Structure
2D structure of 17,21-Dihydroxypregna-4,6-diene-3,20-dione
CAS: 70081-51-5
CID: 226025
Formula: C21H28O4
MW: 344.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass344.19875937
Monoisotopic Mass344.19875937
Topological Polar Surface Area74.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS6036439-0111-Deoxy Cortisol
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