Lancifoicacid A
PubChem CID: 11663148
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | LANCIFOICACID A, (Z,6R)-6-((1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo(7.5.0.01,13.04,8)tetradecanyl)-2-methylhept-2-enoic acid, (Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid, CHEMBL519944, (Z,6R)-6-[2-carboxyethyl-(1-hydroxy-1-methyl-ethyl)-dimethyl-[?]yl]-2-methyl-hept-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLZNPKONASUZEQ-RRKDZSPHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.278 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.128 |
| Compound Name | Lancifoicacid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.692295800000001 |
| Inchi | InChI=1S/C30H48O5/c1-19(8-7-9-20(2)25(33)34)21-12-14-28(6)23-11-10-22(26(3,4)35)29(15-13-24(31)32)18-30(23,29)17-16-27(21,28)5/h9,19,21-23,35H,7-8,10-18H2,1-6H3,(H,31,32)(H,33,34)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(C)(C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients