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89376-77-2 | 19-Norpregna-1,4-dien-20-yn-3-one,10-hydroperoxy-17-hydroxy-, (17a)- (9CI)
CAS No: 89376-77-2 Catalog No: AG003X6L MDL No:
Product Description
Catalog Number:
AG003X6L
Chemical Name:
19-Norpregna-1,4-dien-20-yn-3-one,10-hydroperoxy-17-hydroxy-, (17a)- (9CI)
CAS Number:
89376-77-2
Molecular Formula:
C20H24O4
Molecular Weight:
328.4022
IUPAC Name:
(8S,9S,13S,14S)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C20H24O4/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,24-23)17(15)7-9-18(16,19)2/h1,6,11-12,15-17,22-23H,4-5,7-10H2,2H3/t15-,16-,17-,18-,19?,20?/m0/s1
InChI Key:
LCUKBSASDIWIPC-ZLHCHQMRSA-N
SMILES:
OOC12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2(O)C#C)C
Properties
Complexity:
698
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
328.167g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
328.408g/mol
Monoisotopic Mass:
328.167g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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