(1S,3S,4R)-4-[(1R,3aS,4E,5R,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol
PubChem CID: 163017319
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3S,4R)-4-[(1R,3aS,4E,5R,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C27H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQSTZRCIVTWSDM-TWSWSZIQSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -5.403 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.562 |
| Compound Name | (1S,3S,4R)-4-[(1R,3aS,4E,5R,7aR)-4-(2-hydroxyethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-4-methylcyclohexane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 420.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.030803600000001 |
| Inchi | InChI=1S/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h13,18-20,22-25,28-30H,6-12,14-17H2,1-5H3/b21-13+/t19-,20+,22-,23-,24-,25+,26-,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@H]\2[C@@]1(CC[C@H](/C2=C/CO)[C@]3(CC[C@@H](C[C@@H]3O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Populus Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients