(2E)-2-[(4S)-4-hydroxy-3-[(3E,7E)-12-hydroxy-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexylidene]propanal
PubChem CID: 11968624
Connections displayed (default: 10).
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| Topological Polar Surface Area | 273.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2E)-2-[(4S)-4-hydroxy-3-[(3E,7E)-12-hydroxy-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C42H70O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MULHNQJKMHOLAZ-BMSBGNNYSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.779 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.723 |
| Compound Name | (2E)-2-[(4S)-4-hydroxy-3-[(3E,7E)-12-hydroxy-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]cyclohexylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 830.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 830.466 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 831.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.8234372000000016 |
| Inchi | InChI=1S/C42H70O16/c1-23(13-15-31(46)40(4,5)53)12-14-28(56-39-37(52)35(50)33(48)30(22-45)58-39)24(2)10-8-17-41(6)27(26(25(3)20-43)16-18-42(41,7)54)11-9-19-55-38-36(51)34(49)32(47)29(21-44)57-38/h10,12,20,27-30,32-39,44-45,47-54H,8-9,11,13-19,21-22H2,1-7H3/b23-12+,24-10+,26-25+/t27?,28?,29-,30-,32-,33-,34+,35+,36-,37-,38-,39-,41?,42+/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 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Spuria (Plant) Rel Props:Source_db:cmaup_ingredients