methyl (2S,7S)-5,5-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6,12-trioxatricyclo[7.4.0.02,7]tridec-10-ene-10-carboxylate
PubChem CID: 24893886
Connections displayed (default: 10).
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| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (2S,7S)-5,5-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6,12-trioxatricyclo[7.4.0.02,7]tridec-10-ene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C20H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAIGDKVCMQAHRK-WLZQLHOFSA-N |
| Fcsp3 | 0.85 |
| Logs | -0.749 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.877 |
| Compound Name | methyl (2S,7S)-5,5-dimethyl-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6,12-trioxatricyclo[7.4.0.02,7]tridec-10-ene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6164838000000012 |
| Inchi | InChI=1S/C20H30O11/c1-20(2)28-7-10-11(31-20)4-8-9(17(25)26-3)6-27-18(13(8)10)30-19-16(24)15(23)14(22)12(5-21)29-19/h6,8,10-16,18-19,21-24H,4-5,7H2,1-3H3/t8?,10-,11-,12+,13?,14+,15-,16+,18?,19-/m0/s1 |
| Smiles | CC1(OC[C@H]2[C@@H](O1)CC3C2C(OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients