[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
PubChem CID: 637481
Connections displayed (default: 10).
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C37H46O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALMDXDJFNMSYBR-XWYNBPJESA-N |
| Fcsp3 | 0.4864864864864865 |
| Logs | -3.823 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.064 |
| Compound Name | [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.273 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 762.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.224366266666667 |
| Inchi | InChI=1S/C37H46O17/c1-46-21-9-17(10-22(47-2)29(21)40)27-20(19(13-38)7-16-8-25(50-5)32(43)34(51-6)28(16)27)15-52-37-35(33(44)31(42)26(14-39)53-37)54-36(45)18-11-23(48-3)30(41)24(12-18)49-4/h8-12,19-20,26-27,31,33,35,37-44H,7,13-15H2,1-6H3/t19-,20-,26+,27+,31+,33-,35+,37+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)OC)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthus Ilicifolius (Plant) Rel Props:Source_db:cmaup_ingredients