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2-Hydroxymethylene Ethisterone

CAT: 0024-sc-206461Size: 3 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-206461Size:3 mg
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CAS Number
2787-02-2

Chemical Information

17alpha-Hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one
CAS Number2787-02-2
PubChem CID3034680
IUPAC Name(2Z,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC22H28O3
Molecular Weight340.5
XLogP3.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity738
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)/C(=C\O)/C[C@]34C
InChI
InChI=1S/C22H28O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,23,25H,5-10,12H2,2-3H3/b14-13-/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKey
FYEOMZSZJFOTGQ-GXWGVVPNSA-N
Chemical Structure
2D Structure
2D structure of 17alpha-Hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one
CAS: 2787-02-2
CID: 3034680
Formula: C22H28O3
MW: 340.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight340.5
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass340.20384475
Monoisotopic Mass340.20384475
Topological Polar Surface Area57.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity738
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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