[(4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2Z)-3,7-dimethylocta-2,6-dienoate
PubChem CID: 16099393
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL463314 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2Z)-3,7-dimethylocta-2,6-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C40H64O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISINYLBZOHDJCP-XYPKRXJPSA-N |
| Fcsp3 | 0.825 |
| Logs | -4.475 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.019 |
| Compound Name | [(4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (2Z)-3,7-dimethylocta-2,6-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.47 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 640.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.832865200000002 |
| Inchi | InChI=1S/C40H64O6/c1-24(2)12-11-13-25(3)20-32(43)46-31-22-35(4,5)21-27-26-14-15-29-37(8)18-17-30(42)36(6,7)28(37)16-19-38(29,9)39(26,10)33(44)34(45)40(27,31)23-41/h12,14,20,27-31,33-34,41-42,44-45H,11,13,15-19,21-23H2,1-10H3/b25-20-/t27-,28-,29+,30-,31-,33-,34+,37-,38+,39-,40+/m0/s1 |
| Smiles | CC(=CCC/C(=C\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)O)CO)(C)C)/C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all