(1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3-hydroxybenzoyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 102397460
Connections displayed (default: 10).
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3-hydroxybenzoyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C34H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPSKMPVDZRGUPK-CWTUTKDHSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -2.932 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.131 |
| Compound Name | (1S,4aS,6R,7R,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3-hydroxybenzoyl)oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 702.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.0344044000000014 |
| Inchi | InChI=1S/C34H38O16/c1-15-21(47-32(43)17-5-4-6-18(36)11-17)12-19-20(31(41)42)14-46-33(26(15)19)50-34-30(29(40)28(39)24(13-35)48-34)49-25(37)8-7-16-9-22(44-2)27(38)23(10-16)45-3/h4-11,14-15,19,21,24,26,28-30,33-36,38-40H,12-13H2,1-3H3,(H,41,42)/b8-7+/t15-,19+,21+,24+,26+,28+,29-,30+,33-,34-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)OC(=O)C5=CC(=CC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients