4-[(4R)-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
PubChem CID: 11706085
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 4-[(4R)-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C24H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVWDRYCZWVUZQT-PUQDOQKCSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.607 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.065 |
| Compound Name | 4-[(4R)-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1206526000000017 |
| Inchi | InChI=1S/C24H40O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h14,16-22,25,27-31H,5-11H2,1-4H3/t14-,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients