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17-Deoxy cortienic acid

CAT: 0926-CAA39425Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-CAA39425Size:100 mg
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CAS Number
2394-25-4
Smiles
CC12CCC (=O) C=C1CCC3C2C (CC4 (C3CCC4C (=O) O) C) O
Molecular Formula
C20H28O4
Molecular Weight
332.43 g/mol
Controlled
No

Chemical Information

17-Deoxy Cortienic Acid
CAS Number2394-25-4
PubChem CID44445667
IUPAC Name(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
Molecular FormulaC20H28O4
Molecular Weight332.4
XLogP2.2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity623
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)O)C)O
InChI
InChI=1S/C20H28O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h9,13-17,22H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15+,16-,17+,19-,20-/m0/s1
InChIKey
XEFVQCSDIKHROY-SEMYFXIOSA-N
Chemical Structure
2D Structure
2D structure of 17-Deoxy Cortienic Acid
CAS: 2394-25-4
CID: 44445667
Formula: C20H28O4
MW: 332.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass332.19875937
Monoisotopic Mass332.19875937
Topological Polar Surface Area74.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity623
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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