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Equilin

CAT: 0926-FE22775-03Size: 0.05 gDry Ice: NoHazardous: No
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CAS Number
474-86-2
Synonyms
1,3,5,7-Estratetraen-3-ol-17-one;3-Hydroxyestra-1,3,5 (10),7-tetraen-17-one;7-Dehydroestrone
MDL Number
MFCD00046223
Smiles
C[C@]12CC[C@H]3C (=CCC4=C3C=CC (=C4) O) [C@@H]1CCC2=O
Molecular Formula
C18H20O2
Molecular Weight
268.35 g/mol
Controlled
No

Chemical Information

Equilin

Equilin is a 17-oxo steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane.

CAS Number474-86-2
PubChem CID223368
IUPAC Name(9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular FormulaC18H20O2
Molecular Weight268.3
XLogP2.9
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity466
SMILES
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O
InChI
InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
InChIKey
WKRLQDKEXYKHJB-HFTRVMKXSA-N
Chemical Structure
2D Structure
2D structure of Equilin
CAS: 474-86-2
CID: 223368
Formula: C18H20O2
MW: 268.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight268.3
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass268.146329876
Monoisotopic Mass268.146329876
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity466
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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