Lathyranoic acid A
PubChem CID: 51357883
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| Compound Synonyms | Lathyranoic acid A, 850560-44-0, AKOS040734242, FS-8408 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-3-[(1R,3S)-3-[(2R)-3-[(S)-acetyloxy-[(3S)-3-methyl-5-oxocyclopenten-1-yl]methyl]-2-benzoyloxybut-3-enyl]-2,2-dimethylcyclopropyl]-2-methylprop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C29H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGLWXLYULSHSAA-UQVYMWQSSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.029 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.553 |
| Compound Name | Lathyranoic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.408404533333334 |
| Inchi | InChI=1S/C29H34O7/c1-16-12-21(24(31)13-16)26(35-19(4)30)18(3)25(36-28(34)20-10-8-7-9-11-20)15-23-22(29(23,5)6)14-17(2)27(32)33/h7-12,14,16,22-23,25-26H,3,13,15H2,1-2,4-6H3,(H,32,33)/b17-14+/t16-,22-,23+,25-,26+/m1/s1 |
| Smiles | C[C@H]1CC(=O)C(=C1)[C@H](C(=C)[C@@H](C[C@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)O)OC(=O)C3=CC=CC=C3)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients