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876-37-9 | (17xi)-17-hydroxy-3-oxopregn-4-en-20-yn-19-yl acetate
CAS No: 876-37-9 Catalog No: AG004HVA MDL No:
Product Description
Catalog Number:
AG004HVA
Chemical Name:
(17xi)-17-hydroxy-3-oxopregn-4-en-20-yn-19-yl acetate
CAS Number:
876-37-9
Molecular Formula:
C23H30O4
Molecular Weight:
370.4819
IUPAC Name:
[(8R,9S,10S,13S,14S)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
InChI:
InChI=1S/C23H30O4/c1-4-23(26)12-9-19-18-6-5-16-13-17(25)7-11-22(16,14-27-15(2)24)20(18)8-10-21(19,23)3/h1,13,18-20,26H,5-12,14H2,2-3H3/t18-,19-,20-,21-,22+,23?/m0/s1
InChI Key:
OEPHKFCKGBCXMV-MOKCFSAZSA-N
SMILES:
C#CC1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12COC(=O)C
Properties
Complexity:
758
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
370.214g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
370.489g/mol
Monoisotopic Mass:
370.214g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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