[(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-4-yl] acetate
PubChem CID: 21574493
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| Topological Polar Surface Area | 170.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C31H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWOYUZSKWXYWFT-SGNGVJFSSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -4.248 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.891 |
| Compound Name | [(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 614.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.271119800000003 |
| Inchi | InChI=1S/C31H50O12/c1-17(2)10-8-11-18(3)12-9-13-19(4)14-15-38-30-27(37)26(36)25(35)23(43-30)16-39-31-29(42-22(7)33)28(41-21(6)32)24(34)20(5)40-31/h10,12,14,20,23-31,34-37H,8-9,11,13,15-16H2,1-7H3/b18-12+,19-14+/t20-,23+,24-,25+,26-,27+,28+,29+,30+,31+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O)O)OC(=O)C)OC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients