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119252-96-9 | 19-Norpregna-1,3,5(10)-trien-20-ynol, 3(or 17)-[[4-chloro-6-(2-methyl-2H-isoindol-1-yl)-1,3,5-triazin-2-yl]oxy]-, (17α)- (9CI)
CAS No: 119252-96-9 Catalog No: AG000IFW MDL No:
Product Description
Catalog Number:
AG000IFW
Chemical Name:
19-Norpregna-1,3,5(10)-trien-20-ynol, 3(or 17)-[[4-chloro-6-(2-methyl-2H-isoindol-1-yl)-1,3,5-triazin-2-yl]oxy]-, (17α)- (9CI)
CAS Number:
119252-96-9
Molecular Formula:
C32H31ClN4O2
Molecular Weight:
539.0671
IUPAC Name:
(8S,9S,13S,14S,17S)-3-[[4-chloro-6-(2-methylisoindol-1-yl)-1,3,5-triazin-2-yl]oxy]-17-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-ol
InChI:
InChI=1S/C32H31ClN4O2/c1-4-20-10-12-25-23-11-9-18-15-27(26(38)16-24(18)22(23)13-14-32(20,25)2)39-31-35-29(34-30(33)36-31)28-21-8-6-5-7-19(21)17-37(28)3/h1,5-8,15-17,20,22-23,25,38H,9-14H2,2-3H3/t20-,22+,23-,25+,32-/m1/s1
InChI Key:
ZMQJZDSZZYIXHC-NUFABLDKSA-N
SMILES:
C#C[C@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)Oc1nc(Cl)nc(n1)c1n(C)cc2c1cccc2
Properties
Complexity:
958
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
538.214g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
539.076g/mol
Monoisotopic Mass:
538.214g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
73.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8
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