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Aromatic 6-Keto Gestodene

CAT: 0572-TRC-A253230-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A253230-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1421283-61-5
Synonyms
18,19-Dinorpregna-1,3,5(10),15-tetraen-20-yn-6-one, 13-ethyl-3,17-dihydroxy-, (17α)-; 13-Ethyl-3,17-dihydroxy-18,19-dinor-17α-pregna-1,3,5(10),15-tetraen-20-yn-6-one; Aromatic 6-Keto-gestodene; Gestodene Imp. K (EP)
Hazard Statement
No Data Available
Smiles
CC[C@]12CC[C@H]3[C@@H](CC(=O)c4cc(O)ccc34)[C@@H]1C=C[C@@]2(O)C#C
Molecular Formula
C21 H22 O3
Molecular Weight
322.398
InChI
InChI=1S/C21H22O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,5-6,8,10-11,15-16,18,22,24H,3,7,9,12H2,1H3/t15-,16-,18+,20+,21+/m1/s1
Additionnal Information
IUPAC name: (8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-3,17-dihydroxy-7,8,9,11,12,14-hexahydrocyclopenta[a]phenanthren-6-one
Shipping Conditions
Room Temperature

Chemical Information

Aromatic 6-Keto Gestodene
CAS Number1421283-61-5
PubChem CID131873607
IUPAC Name(8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-3,17-dihydroxy-7,8,9,11,12,14-hexahydrocyclopenta[a]phenanthren-6-one
Molecular FormulaC21H22O3
Molecular Weight322.4
XLogP3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity628
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@]2(C#C)O)CC(=O)C4=C3C=CC(=C4)O
InChI
InChI=1S/C21H22O3/c1-3-20-9-7-15-14-6-5-13(22)11-17(14)19(23)12-16(15)18(20)8-10-21(20,24)4-2/h2,5-6,8,10-11,15-16,18,22,24H,3,7,9,12H2,1H3/t15-,16-,18+,20+,21+/m1/s1
InChIKey
IUNCDFJNZLBAAQ-WDMKGZBDSA-N
Chemical Structure
2D Structure
2D structure of Aromatic 6-Keto Gestodene
CAS: 1421283-61-5
CID: 131873607
Formula: C21H22O3
MW: 322.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass322.15689456
Monoisotopic Mass322.15689456
Topological Polar Surface Area57.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity628
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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