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130233-65-7 | 4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(oxocyclopropyl)-, [5R-[5α,6β(R*)]]- (9CI)
CAS No: 130233-65-7 Catalog No: AG000U6N MDL No:
Product Description
Catalog Number:
AG000U6N
Chemical Name:
4-Thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 6-(1-hydroxyethyl)-7-oxo-3-(oxocyclopropyl)-, [5R-[5α,6β(R*)]]- (9CI)
CAS Number:
130233-65-7
Molecular Formula:
C26H35N3O3
Molecular Weight:
437.5744
IUPAC Name:
N-(7-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-1-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
InChI:
InChI=1S/C26H35N3O3/c1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5/h6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30)
InChI Key:
LYAUICDWKQJAGX-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)N1CCN(CC1)CC(=O)NC1c2c(O)c(C)cc(c2CC1(C)C)C
Properties
Complexity:
648
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
437.268g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
437.584g/mol
Monoisotopic Mass:
437.268g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
65A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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