[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate
PubChem CID: 162917715
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C27H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZFHXCOIBHQWQJ-QRODIJQXSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -4.185 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.961 |
| Compound Name | [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.075769600000001 |
| Inchi | InChI=1S/C27H40O9/c1-15(2)22(31)13-14-27(8,21-11-9-16(3)10-12-21)36-26-25(35-20(7)30)24(34-19(6)29)23(17(4)32-26)33-18(5)28/h9,17,21,23-26H,1,10-14H2,2-8H3/t17-,21-,23+,24+,25-,26+,27+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CCC(=O)C(=C)C)[C@H]2CCC(=CC2)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients