(2E)-2-[(4S)-4-hydroxy-3,4-dimethyl-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-3-[(3E,7E)-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]cyclohexylidene]propanal
PubChem CID: 11968622
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 353.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2E)-2-[(4S)-4-hydroxy-3,4-dimethyl-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-3-[(3E,7E)-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]cyclohexylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C48H80O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGWUDCIAPNZCGE-DSQGBWPCSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.075 |
| Rotatable Bond Count | 23.0 |
| Logd | -0.537 |
| Compound Name | (2E)-2-[(4S)-4-hydroxy-3,4-dimethyl-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-3-[(3E,7E)-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]cyclohexylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 992.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 992.519 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 993.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.6227114000000036 |
| Inchi | InChI=1S/C48H80O21/c1-24(13-15-33(53)46(4,5)69-45-42(62)39(59)36(56)32(23-52)68-45)12-14-29(65-44-41(61)38(58)35(55)31(22-51)67-44)25(2)10-8-17-47(6)28(27(26(3)20-49)16-18-48(47,7)63)11-9-19-64-43-40(60)37(57)34(54)30(21-50)66-43/h10,12,20,28-32,34-45,50-52,54-63H,8-9,11,13-19,21-23H2,1-7H3/b24-12+,25-10+,27-26+/t28?,29?,30-,31-,32-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44-,45-,47?,48+/m1/s1 |
| Smiles | C/C(=C\CC(/C(=C/CCC1(C(/C(=C(\C)/C=O)/CC[C@]1(C)O)CCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)/C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/CCC(=O)C(C)(C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Spuria (Plant) Rel Props:Source_db:cmaup_ingredients