(2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21605931
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C28H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYCVVKGFKLGEKY-SAVNYADSSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.501 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.188 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1283991658536605 |
| Inchi | InChI=1S/C28H38O13/c1-36-16-6-13(7-17(37-2)22(16)32)20-15(10-30)14(9-29)5-12-8-18(38-3)26(27(39-4)21(12)20)41-28-25(35)24(34)23(33)19(11-31)40-28/h6-8,14-15,19-20,23-25,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,24-,25+,28-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)CO)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients