| CAS Number | 1643125-33-0 |
| Catalog Number | AG01EOAH(AGN-PC-3H46BA) |
| Chemical Name | SAfit2 |
| IUPAC Name | [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate |
| InChI | InChI=1S/C46H62N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h11,14-15,18,20,28-31,33,37-38,43H,6-10,12-13,16-17,19,21-27H2,1-5H3/t37-,38+,43-/m0/s1 |
| InChI Key | ZDBWLRLGUBSLPG-FDHYQTMZSA-N |
| MDL Number | MFCD31619236 |
| Molecular Formula | C46H62N2O10 |
| Molecular Weight | 802.9919 |
| SMILES | O=C([C@H]1N(C([C@H](C2=CC(OC)=C(OC)C(OC)=C2)C3CCCCC3)=O)CCCC1)O[C@H](CCC4=CC(OC)=C(OC)C=C4)C5=CC(OCCN6CCOCC6)=CC=C5 |
| Synonyms | SAFit2,
CHEMBL3623630,
1643125-33-0,
SCHEMBL19719538,
BDBM50125330,
HY-102080,
CS-0022959,
A17104,
|
| Complexity | 1200 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 802.44g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 58 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 803.006g/mol |
| Monoisotopic Mass | 802.44g/mol |
| Rotatable Bond Count | 19 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number