[(2R,3R,4S)-3-(acetyloxymethyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
PubChem CID: 100978861
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,3R,4S)-3-(acetyloxymethyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C26H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFEKJLMOQMMNLF-NPPFBWRTSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.452 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.489 |
| Compound Name | [(2R,3R,4S)-3-(acetyloxymethyl)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.46696506666667 |
| Inchi | InChI=1S/C26H32O10/c1-13(27)35-11-17-7-15-8-21(33-5)25(30)26(34-6)23(15)22(18(17)12-36-14(2)28)16-9-19(31-3)24(29)20(10-16)32-4/h8-10,17-18,22,29-30H,7,11-12H2,1-6H3/t17-,18-,22+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1CC2=CC(=C(C(=C2[C@@H]([C@H]1COC(=O)C)C3=CC(=C(C(=C3)OC)O)OC)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gaultheria Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients