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177468-85-8 | Butanamide, 2-methyl-N-[(2S)-1-[[(2S,3S,4R,5S,10R)-2,3,4,5-tetrahydro-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,5-methano-1-benzoxepin-4-yl]carbonyl]-2-pyrrolidinyl]-, (2S)-
CAS No: 177468-85-8 Catalog No: AG0025BU MDL No:
Product Description
Catalog Number:
AG0025BU
Chemical Name:
Butanamide, 2-methyl-N-[(2S)-1-[[(2S,3S,4R,5S,10R)-2,3,4,5-tetrahydro-5,10-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-3-phenyl-2,5-methano-1-benzoxepin-4-yl]carbonyl]-2-pyrrolidinyl]-, (2S)-
CAS Number:
177468-85-8
Molecular Formula:
C36H42N2O8
Molecular Weight:
630.7273
IUPAC Name:
(2S)-N-[(2S)-1-[(1S,9S,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
InChI:
InChI=1S/C36H42N2O8/c1-6-21(2)32(39)37-28-13-10-18-38(28)33(40)31-29(22-11-8-7-9-12-22)36(23-14-16-24(43-3)17-15-23)34(41)35(31,42)30-26(45-5)19-25(44-4)20-27(30)46-36/h7-9,11-12,14-17,19-21,28-29,31,34,41-42H,6,10,13,18H2,1-5H3,(H,37,39)/t21-,28-,29+,31-,34+,35+,36+/m0/s1
InChI Key:
KPCVKSYNYMIDEN-JQCYSCQSSA-N
SMILES:
COc1cc(OC)c2c(c1)O[C@]1([C@@H]([C@]2(O)[C@@H]([C@H]1c1ccccc1)C(=O)N1CCC[C@H]1NC(=O)[C@H](CC)C)O)c1ccc(cc1)OC
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
630.294g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
630.738g/mol
Monoisotopic Mass:
630.294g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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