| CAS Number | 98903-90-3 |
| Catalog Number | AG01FQ9O(AGN-PC-3H5P8B) |
| Chemical Name | Benzenepropanoic acid, 4,4'-[[(1-methylethyl)imino]bis[(2-hydroxy-3,1-propanediyl)oxy]]bis-, dimethyl ester |
| IUPAC Name | methyl 3-[4-[2-hydroxy-3-[[2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]propyl]-propan-2-ylamino]propoxy]phenyl]propanoate |
| InChI | InChI=1S/C29H41NO8/c1-21(2)30(17-24(31)19-37-26-11-5-22(6-12-26)9-15-28(33)35-3)18-25(32)20-38-27-13-7-23(8-14-27)10-16-29(34)36-4/h5-8,11-14,21,24-25,31-32H,9-10,15-20H2,1-4H3 |
| InChI Key | ZPHQCQDKITXUPP-UHFFFAOYSA-N |
| MDL Number | MFCD32206579 |
| Molecular Formula | C29H41NO8 |
| Molecular Weight | 531.6377 |
| SMILES | CC(N(CC(O)COC2=CC=C(CCC(OC)=O)C=C2)CC(O)COC1=CC=C(CCC(OC)=O)C=C1)C |
| Synonyms | AS-74892,
98903-90-3,
methyl 3-{4-[2-hydroxy-3-({2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]propyl}(propan-2-yl)amino)propoxy]phenyl}propanoate,
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| Complexity | 607 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 531.283217g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 531.6g/mol |
| Monoisotopic Mass | 531.283217g/mol |
| Rotatable Bond Count | 19 |
| Topological Polar Surface Area | 115Ų |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number