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1027525-70-7 | 1,3-Benzodioxole-5-acetic acid, α-[1-[[3-[4-[[2-(4-hydroxy-3-iodophenyl)ethyl]amino]-4-oxobutoxy]-4,5-dimethoxyphenyl]methyl]-2-(4-methoxyphenyl)-2-oxoethylidene]-, (αZ)-
CAS No: 1027525-70-7 Catalog No: AG00089Z MDL No:
Product Description
Catalog Number:
AG00089Z
Chemical Name:
1,3-Benzodioxole-5-acetic acid, α-[1-[[3-[4-[[2-(4-hydroxy-3-iodophenyl)ethyl]amino]-4-oxobutoxy]-4,5-dimethoxyphenyl]methyl]-2-(4-methoxyphenyl)-2-oxoethylidene]-, (αZ)-
CAS Number:
1027525-70-7
Molecular Formula:
C39H38INO11
Molecular Weight:
823.6236
IUPAC Name:
(Z)-2-(1,3-benzodioxol-5-yl)-3-[[3-[4-[2-(4-hydroxy-3-iodophenyl)ethylamino]-4-oxobutoxy]-4,5-dimethoxyphenyl]methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
InChI:
InChI=1S/C39H38INO11/c1-47-27-10-7-25(8-11-27)37(44)28(36(39(45)46)26-9-13-31-32(21-26)52-22-51-31)17-24-19-33(48-2)38(49-3)34(20-24)50-16-4-5-35(43)41-15-14-23-6-12-30(42)29(40)18-23/h6-13,18-21,42H,4-5,14-17,22H2,1-3H3,(H,41,43)(H,45,46)/b36-28-
InChI Key:
LKWYYULZSFFLFK-DKJXEYTPSA-N
SMILES:
COc1ccc(cc1)C(=O)/C(=C(/c1ccc2c(c1)OCO2)\C(=O)O)/Cc1cc(OCCCC(=O)NCCc2ccc(c(c2)I)O)c(c(c1)OC)OC
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
823.149g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
823.633g/mol
Monoisotopic Mass:
823.149g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
Literature
| Title | Journal |
|---|---|
| Characterization of [125I]-PD164333, an ETA selective non-peptide radiolabelled antagonist, in normal and diseased human tissues. | British journal of pharmacology 19980101 |
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