| CAS Number | 1202710-57-3 |
| Catalog Number | AG01EOFQ(AGN-PC-3H46CP) |
| Chemical Name | GSTO-IN-2 |
| IUPAC Name | 2-amino-5-[[3-carboxy-1-[[(5R,8R,9R,10S,13R,14R,17S)-17-(4-carboxybutan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid |
| InChI | InChI=1S/C33H52N2O9/c1-18(4-11-28(37)38)22-7-8-23-21-6-5-19-16-20(12-14-32(19,2)24(21)13-15-33(22,23)3)44-31(43)26(17-29(39)40)35-27(36)10-9-25(34)30(41)42/h18-26H,4-17,34H2,1-3H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t18?,19-,20?,21+,22+,23-,24-,25?,26?,32+,33-/m1/s1 |
| InChI Key | GEYBDXYFLCDBPT-XIIKPSPKSA-N |
| MDL Number | MFCD31692398 |
| Molecular Formula | C33H52N2O9 |
| Molecular Weight | 620.774 |
| SMILES | [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)[C@H](CC(O)=O)NC(=O)CC[C@H](N)C(O)=O)[C@H](C)CCC(O)=O |
| Synonyms | |
| Complexity | 1110 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 620.367g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 620.784g/mol |
| Monoisotopic Mass | 620.367g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 193A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number