(1R,3S,5R,6R,7S,10E,11E,15R,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,3-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione
PubChem CID: 11968498
Connections displayed (default: 10).
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| Topological Polar Surface Area | 279.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,3S,5R,6R,7S,10E,11E,15R,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,3-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C34H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLTOGOAEYIUMEC-JFIIJANGSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.95 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.075 |
| Compound Name | (1R,3S,5R,6R,7S,10E,11E,15R,16S,17S,18R)-6,16,17,18-tetrahydroxy-10-[(4-hydroxy-2,3-dimethoxyphenyl)methylidene]-11-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3,5-bis(hydroxymethyl)-2,4,8,13,19-pentaoxatricyclo[13.3.1.03,7]nonadecane-9,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 752.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.6610321698113237 |
| Inchi | InChI=1S/C34H40O19/c1-45-19-8-14(9-20(46-2)23(19)38)7-16-17(10-15-5-6-18(37)29(48-4)28(15)47-3)32(44)51-30-25(40)21(11-35)52-34(30,13-36)53-33-27(42)26(41)24(39)22(50-33)12-49-31(16)43/h5-10,21-22,24-27,30,33,35-42H,11-13H2,1-4H3/b16-7+,17-10+/t21-,22-,24-,25-,26+,27-,30+,33-,34+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/2\C(=C/C3=C(C(=C(C=C3)O)OC)OC)\C(=O)O[C@H]4[C@@H]([C@H](O[C@]4(O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC2=O)O)O)O)CO)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients