(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 44576002
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL482820 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C26H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBKDZASKYWHZPJ-SQFRFZBRSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.499 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.226 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.635018400000001 |
| Inchi | InChI=1S/C26H44O6/c1-7-25(5,32-23-22(30)21(29)20(28)18(15-27)31-23)14-11-17-16(2)9-10-19-24(3,4)12-8-13-26(17,19)6/h7,9,17-23,27-30H,1,8,10-15H2,2-6H3/t17-,18-,19-,20-,21+,22+,23-,25-,26+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1CC[C@](C)(C=C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)(CCCC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Oharai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all