2-[(2R,3R,3aR,5aR,6E,9aS,9bS)-3-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(cyanomethylidene)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-1,2,3,4,9,9a-hexahydrocyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
PubChem CID: 145977492
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| Compound Synonyms | CHEMBL4202756 |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(2R,3R,3aR,5aR,6E,9aS,9bS)-3-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(cyanomethylidene)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-1,2,3,4,9,9a-hexahydrocyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C32H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIPXESDARIVPRZ-XYEPERKCSA-N |
| Fcsp3 | 0.65625 |
| Logs | -4.635 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.259 |
| Compound Name | 2-[(2R,3R,3aR,5aR,6E,9aS,9bS)-3-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(cyanomethylidene)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-1,2,3,4,9,9a-hexahydrocyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 569.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 569.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 569.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.456909000000003 |
| Inchi | InChI=1S/C32H43NO8/c1-18(34)41-27(2,3)14-12-23(36)32(9,40)25-21(35)16-29(6)22-11-10-19(28(4,5)26(38)39)20(13-15-33)31(22,8)24(37)17-30(25,29)7/h10,12-14,21-22,25,35,40H,11,16-17H2,1-9H3,(H,38,39)/b14-12+,20-13+/t21-,22+,25+,29+,30-,31+,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]\3([C@H]2CC=C(/C3=C\C#N)C(C)(C)C(=O)O)C)C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients