(2S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-1-[(E)-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID: 127041047
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3740797 |
|---|---|
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-1-[(E)-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C46H53NO24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRXWOVROBGWHJI-AICWOWOSSA-N |
| Fcsp3 | 0.4565217391304347 |
| Logs | -2.515 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.248 |
| Compound Name | (2S)-6-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-1-[(E)-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1003.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1003.3 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1003.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.106266233802818 |
| Inchi | InChI=1S/C46H53NO24/c1-64-27-12-20(4-9-25(27)50)6-11-33(53)71-42-36(56)31(18-65-44-39(59)37(57)34(54)29(16-48)68-44)70-46(41(42)61)67-28-15-23-21(14-26(28)51)13-24(43(62)63)47(23)32(52)10-5-19-2-7-22(8-3-19)66-45-40(60)38(58)35(55)30(17-49)69-45/h2-12,14-15,24,29-31,34-42,44-46,48-51,54-61H,13,16-18H2,1H3,(H,62,63)/b10-5+,11-6+/t24-,29+,30+,31+,34+,35+,36+,37-,38-,39+,40+,41+,42-,44+,45+,46+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=C(C=C4C[C@H](N(C4=C3)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)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients