| CAS Number | 174391-64-1 |
| Catalog Number | AG00AKPL(AGN-PC-0QAJ23) |
| Chemical Name | Tsugaric acid A |
| IUPAC Name | (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid |
| InChI | InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23-,26+,27+,30-,31-,32+/m1/s1 |
| InChI Key | FIWGZIBLJWZUEA-NFOHWCJDSA-N |
| MDL Number | MFCD28964205 |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.7370 |
| SMILES | C[C@]12C3=C([C@]4(C)[C@@](CC3)(C(C)(C)[C@H](OC(C)=O)CC4)[H])CC[C@]1(C)[C@@]([C@@H](CCC=C(C)C)C(O)=O)(CC2)[H] |
| Synonyms | Tsugaric acid A,
174391-64-1,
Acetyl Trametenolic Acid,
CHEMBL225110,
ZINC28640509,
3beta-Acetoxylanosta-8,24-dien-21-oic acid,
3alpha-acetyloxylanosta-8,24-dien-21-oic acid,
ACN-046899,
|
| Complexity | 969 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 498.371g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 498.748g/mol |
| Monoisotopic Mass | 498.371g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number