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145497-68-3 | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6,6'-[(6,6'-dihydroxy[1,1'-biphenyl]-3,3'-diyl)bis[(1-oxo-2,1-ethanediyl)imino]]bis[3,3-dimethyl-7-oxo-, dimethyl ester, [2S-[2α,5α,6β(2'R*,5'S*,6'S*)]]- (9CI)
CAS No: 145497-68-3 Catalog No: AG001D40 MDL No:
Product Description
Catalog Number:
AG001D40
Chemical Name:
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6,6'-[(6,6'-dihydroxy[1,1'-biphenyl]-3,3'-diyl)bis[(1-oxo-2,1-ethanediyl)imino]]bis[3,3-dimethyl-7-oxo-, dimethyl ester, [2S-[2α,5α,6β(2'R*,5'S*,6'S*)]]- (9CI)
CAS Number:
145497-68-3
Molecular Formula:
C34H38N4O10S2
Molecular Weight:
726.8163
IUPAC Name:
methyl 6-[[2-[4-hydroxy-3-[2-hydroxy-5-[2-[(2-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)amino]-2-oxoethyl]phenyl]phenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
InChI:
InChI=1S/C34H38N4O10S2/c1-33(2)25(31(45)47-5)37-27(43)23(29(37)49-33)35-21(41)13-15-7-9-19(39)17(11-15)18-12-16(8-10-20(18)40)14-22(42)36-24-28(44)38-26(32(46)48-6)34(3,4)50-30(24)38/h7-12,23-26,29-30,39-40H,13-14H2,1-6H3,(H,35,41)(H,36,42)
InChI Key:
IQZAVEYGRUPQEF-UHFFFAOYSA-N
SMILES:
COC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)Cc1ccc(c(c1)c1cc(ccc1O)CC(=O)NC1C(=O)N2C1SC(C2C(=O)OC)(C)C)O
Properties
Complexity:
1320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
726.203g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
726.816g/mol
Monoisotopic Mass:
726.203g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
243A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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