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19778-24-6 | 19-Norpregn-4-en-20-yn-3-one, 17-(sulfooxy)-, (17α)- (9CI)
CAS No: 19778-24-6 Catalog No: AG002B0T MDL No:
Product Description
Catalog Number:
AG002B0T
Chemical Name:
19-Norpregn-4-en-20-yn-3-one, 17-(sulfooxy)-, (17α)- (9CI)
CAS Number:
19778-24-6
Molecular Formula:
C20H25NaO5S
Molecular Weight:
400.4643
IUPAC Name:
sodium;[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] sulfate
InChI:
InChI=1S/C20H26O5S.Na/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;/h1,12,15-18H,4-11H2,2H3,(H,22,23,24);/q;+1/p-1/t15-,16+,17+,18-,19-,20-;/m0./s1
InChI Key:
DBUGBCIOKFFPLO-RQXHZPKUSA-M
SMILES:
[Na]OS(=O)(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
Properties
Complexity:
819
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
400.132g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.465g/mol
Monoisotopic Mass:
400.132g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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