Gardnerilin A
PubChem CID: 10508035
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gardnerilin A, CHEBI:229126, (2S)-4-[(2R)-2,6,13,14,17,18-Hexahydroxytriacontyl]-2-methyl-2H-furan-5-one, (2S)-4-[(2R)-2,6,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-uran-5-one |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-4-[(2R)-2,6,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C35H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXGBJURRRZPBDS-MOZMCZEASA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.065 |
| Rotatable Bond Count | 29.0 |
| Logd | 2.91 |
| Compound Name | Gardnerilin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.532711000000006 |
| Inchi | InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29?,30+,31?,32?,33?,34?/m0/s1 |
| Smiles | CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients