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6-Dehydro prednisolone

CAT: 0931-TXB-00120-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TXB-00120-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2427-64-7
Bioactivity
6-Dehydro prednisolone is a reagent used in biochemical reactions.
Smiles
C[C@@]12[C@](CC[C@]2(O)C(CO)=O)([H])[C@@]3([H])[C@@]([C@H](C1)O)([H])[C@@]4(C(C=C3)=CC(C=C4)=O)C
Molecular Formula
C21H26O5
Molecular Weight
358.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6-Dehydro Prednisolone

Delta(6)-prednisolone is a glucocorticoid that is prednisolone in which a double bond is introduced at position 6. It is a metabolite of prednisolone found in human urine. It has a role as a human urinary metabolite. It is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a glucocorticoid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a C21-steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a prednisolone.

CAS Number2427-64-7
PubChem CID224451
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H26O5
Molecular Weight358.4
XLogP1.4
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity764
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C=CC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h3-5,7,9,14-16,18,22,24,26H,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
WFFSJFFZKKRVOE-VWUMJDOOSA-N
Chemical Structure
2D Structure
2D structure of 6-Dehydro Prednisolone
CAS: 2427-64-7
CID: 224451
Formula: C21H26O5
MW: 358.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.4
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass358.17802393
Monoisotopic Mass358.17802393
Topological Polar Surface Area94.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity764
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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