(2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21605932
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C29H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVDUEUSREHDUDK-JGEBJYAUSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -2.467 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.015 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(6R,7R,8S)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 596.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3458097714285735 |
| Inchi | InChI=1S/C29H40O13/c1-36-17-8-14(9-18(37-2)26(17)39-4)21-16(11-31)15(10-30)6-13-7-19(38-3)27(28(40-5)22(13)21)42-29-25(35)24(34)23(33)20(12-32)41-29/h7-9,15-16,20-21,23-25,29-35H,6,10-12H2,1-5H3/t15-,16-,20+,21+,23+,24-,25+,29-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)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