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2-Hydroxymethylene Ethisterone

CAT: 0572-TRC-H946700-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-H946700-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2787-02-2
Hazard Statement
Suspected of causing cancer; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
C[C@]12C\C(=C/O)\C(=O)C=C1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(O)C#C
Molecular Formula
C22 H28 O3
Molecular Weight
340.46
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
Additionnal Information
IUPAC name: (2E,8R,9S,10R,13S,14S,17S)-17-ethynyl-17-hydroxy-2-(hydroxymethylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

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
Loading 3D structure...
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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