(2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,6E)-5-hydroxy-4,8,12-trimethyltrideca-3,6,11-trienyl]-3,4-dimethylcyclohexylidene]propanal
PubChem CID: 101615673
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,6E)-5-hydroxy-4,8,12-trimethyltrideca-3,6,11-trienyl]-3,4-dimethylcyclohexylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIXXDPOEXJMBRN-YIEYGMELSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.734 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.282 |
| Compound Name | (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,6E)-5-hydroxy-4,8,12-trimethyltrideca-3,6,11-trienyl]-3,4-dimethylcyclohexylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.547801200000002 |
| Inchi | InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15-16,21,23,27-28,31,33-34H,8-10,12,14,17-20H2,1-7H3/b16-15+,24-13+,26-25+/t23?,27-,28?,29+,30+/m1/s1 |
| Smiles | CC(CCC=C(C)C)/C=C/C(/C(=C/CC[C@]1([C@@H](/C(=C(\C)/C=O)/CC[C@]1(C)O)CCCO)C)/C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Source_db:cmaup_ingredients