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116299-92-4 | Pregn-4-en-20-yn-3-one, 9,17-dihydroxy- (9CI)
CAS No: 116299-92-4 Catalog No: AG000C5D MDL No:
Product Description
Catalog Number:
AG000C5D
Chemical Name:
Pregn-4-en-20-yn-3-one, 9,17-dihydroxy- (9CI)
CAS Number:
116299-92-4
Molecular Formula:
C21H28O3
Molecular Weight:
328.4452
IUPAC Name:
(8S,10S,13S,14S,17S)-17-ethynyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C21H28O3/c1-4-20(23)10-8-16-17-6-5-14-13-15(22)7-9-18(14,2)21(17,24)12-11-19(16,20)3/h1,13,16-17,23-24H,5-12H2,2-3H3/t16-,17-,18-,19-,20+,21?/m0/s1
InChI Key:
UGLZRWDRJDINHF-LZGSLJKGSA-N
SMILES:
C#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)O
Properties
Complexity:
684
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
328.204g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
328.452g/mol
Monoisotopic Mass:
328.204g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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