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121565-23-9 | Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol, 21-chloro-, (17α)- (9CI)
CAS No: 121565-23-9 Catalog No: AG0015AC MDL No:
Product Description
Catalog Number:
AG0015AC
Chemical Name:
Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol, 21-chloro-, (17α)- (9CI)
CAS Number:
121565-23-9
Molecular Formula:
C22H26ClNO2
Molecular Weight:
371.9003
IUPAC Name:
(1S,2R,13R,14S,17S,18S)-17-(2-chloroethynyl)-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
InChI:
InChI=1S/C22H26ClNO2/c1-20-12-14-13-24-26-19(14)11-15(20)3-4-16-17(20)5-7-21(2)18(16)6-8-22(21,25)9-10-23/h11,13,16-18,25H,3-8,12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
InChI Key:
HJKQEKJFOUTKGJ-WNHSNXHDSA-N
SMILES:
ClC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cno3
Properties
Complexity:
722
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
371.165g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
371.905g/mol
Monoisotopic Mass:
371.165g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
46.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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