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6Beta,21-Dihydroxy-Eplerenone

CAT: 0572-TRC-E588750-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E588750-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
674781-15-8
Synonyms
(6β,7α,11α,17α)-9,11-Epoxy-6,21-dihydroxy-3-oxo-pregn-4-ene-7,21-dicarboxylic Acid γ-Lactone, Methyl Ester;
Hazard Statement
No Data Available
Smiles
[H][C@@]12[C@H](C(OC)=O)[C@@H](O)C3=CC(CC[C@]3(C)[C@@]14[C@H](O4)C[C@@]5(C)[C@@]2([H])CC[C@]56OC(C(O)C6)=O)=O
Molecular Formula
C24H30O8
Molecular Weight
446.49
InChI
InChI=1S/C24H30O8/c1-21-6-4-11(25)8-13(21)18(27)16(20(29)30-3)17-12-5-7-23(9-14(26)19(28)32-23)22(12,2)10-15-24(17,21)31-15/h8,12,14-18,26-27H,4-7,9-10H2,1-3H3/t12-,14?,15+,16-,17+,18-,21?,22?,23+,24+/m0/s1
Additionnal Information
IUPAC name: methyl (4aS,4bR,5aR,6aS,7R,9aS,9bR,10S,11R)-4',11-dihydroxy-4a,6a-dimethyl-2,5'-dioxo-2,4,4a,4',5a,5',6,6a,8,9,9a,9b,10,11-tetradecahydro-3H,3'H-spiro[cyclopenta[1,2]phenanthro[4,4a-b]oxirene-7,2'-furan]-10-carboxylate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

6,21-Dihydroxyeplerenone, 6beta-
CAS Number674781-15-8
PubChem CID91810652
IUPAC Namemethyl (1R,2S,8R,9S,10R,11S,14R,15S,17R)-4',8-dihydroxy-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
Molecular FormulaC24H30O8
Molecular Weight446.5
XLogP0.3
Topological Polar Surface Area123
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity973
SMILES
C[C@]12CCC(=O)C=C1[C@@H]([C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CC(C(=O)O6)O)C)C(=O)OC)O
InChI
InChI=1S/C24H30O8/c1-21-6-4-11(25)8-13(21)18(27)16(20(29)30-3)17-12-5-7-23(9-14(26)19(28)32-23)22(12,2)10-15-24(17,21)31-15/h8,12,14-18,26-27H,4-7,9-10H2,1-3H3/t12-,14?,15+,16-,17+,18-,21-,22-,23+,24+/m0/s1
InChIKey
XGNJVKUWAJKFLN-OWGGUJMTSA-N
Chemical Structure
2D Structure
2D structure of 6,21-Dihydroxyeplerenone, 6beta-
CAS: 674781-15-8
CID: 91810652
Formula: C24H30O8
MW: 446.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass446.19406791
Monoisotopic Mass446.19406791
Topological Polar Surface Area123 Ų
Heavy Atom Count32
Formal Charge0
Complexity973
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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