[(2S,3R,4S,5R,6R)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID: 11204697
Connections displayed (default: 10).
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| Compound Synonyms | ACon1_001842, NCGC00180085-01 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C32H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZMZTNAKFQHZDC-BQYBMECYSA-N |
| Fcsp3 | 0.59375 |
| Logs | -3.033 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.192 |
| Compound Name | [(2S,3R,4S,5R,6R)-6-[[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 682.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4154664 |
| Inchi | InChI=1S/C32H42O16/c1-14-29(47-22(35)7-5-15-4-6-18(41-2)20(10-15)42-3)26(38)28(40)31(44-14)45-19-11-16(12-33)23-17(19)8-9-43-30(23)48-32-27(39)25(37)24(36)21(13-34)46-32/h4-11,14,17,19,21,23-34,36-40H,12-13H2,1-3H3/b7-5+/t14-,17-,19+,21+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C=C([C@@H]3[C@H]2C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients