[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(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-3-yl] acetate
PubChem CID: 21574492
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(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-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POHNOYDSEMHHEI-QTAXWOTGSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.174 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.637 |
| Compound Name | [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(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-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7833904000000005 |
| Inchi | InChI=1S/C29H48O11/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-36-28-26(35)24(33)23(32)21(40-28)15-37-29-27(39-20(6)30)25(34)22(31)19(5)38-29/h9,11,13,19,21-29,31-35H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+/t19-,21+,22-,23+,24-,25+,26+,27+,28+,29+/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)O)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