(1S,3S,6Z)-6-[(2R,3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
PubChem CID: 162964862
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3S,6Z)-6-[(2R,3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C27H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPXAXNVNJAVGLE-SONQGYIJSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.307 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.636 |
| Compound Name | (1S,3S,6Z)-6-[(2R,3E,5E,7E,9E,11E)-2-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11,14-hexaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -5.8077068 |
| Inchi | InChI=1S/C27H40O3/c1-8-12-20(2)13-9-10-14-21(3)15-11-16-22(4)24(29)17-25-26(5,6)18-23(28)19-27(25,7)30/h8-11,13-17,23-24,28-30H,1,12,18-19H2,2-7H3/b10-9+,15-11+,20-13+,21-14+,22-16+,25-17-/t23-,24+,27-/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@@H](/C=C/1\[C@@](C[C@H](CC1(C)C)O)(C)O)O)/CC=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ruspoliana (Plant) Rel Props:Source_db:cmaup_ingredients