(2S)-5-hydroxy-1-[(E)-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID: 127039189
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3740830 |
|---|---|
| Topological Polar Surface Area | 356.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S)-5-hydroxy-1-[(E)-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C36H45NO21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCMMBIUVCOIDKU-VDJIMYQFSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.224 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.997 |
| Compound Name | (2S)-5-hydroxy-1-[(E)-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 827.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 827.248 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 827.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8794038482758668 |
| Inchi | InChI=1S/C36H45NO21/c38-10-20-24(42)27(45)30(48)34(56-20)53-12-22-26(44)29(47)32(50)36(58-22)55-19-9-16-14(8-18(19)40)7-17(33(51)52)37(16)23(41)6-3-13-1-4-15(5-2-13)54-35-31(49)28(46)25(43)21(11-39)57-35/h1-6,8-9,17,20-22,24-32,34-36,38-40,42-50H,7,10-12H2,(H,51,52)/b6-3+/t17-,20+,21+,22+,24+,25+,26+,27-,28-,29-,30+,31+,32+,34+,35+,36+/m0/s1 |
| Smiles | C1[C@H](N(C2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)/C=C/C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients