(2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propanal
PubChem CID: 10004346
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propanal |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWHXMASXPBOSRE-HJQCCKNESA-N |
| Fcsp3 | 0.7 |
| Logs | -4.579 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.786 |
| Compound Name | (2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3Z,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propanal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.1794074000000005 |
| Inchi | InChI=1S/C30H50O3/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-19-29(6)28(17-11-21-31)27(26(5)22-32)18-20-30(29,7)33/h12,14,16,22,28,31,33H,8-11,13,15,17-21H2,1-7H3/b24-14+,25-16-,27-26-/t28-,29+,30+/m1/s1 |
| Smiles | CC(=CCC/C(=C/CC/C(=C\CC[C@]1([C@@H](/C(=C(/C)\C=O)/CC[C@]1(C)O)CCCO)C)/C)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Germanica (Plant) Rel Props:Source_db:cmaup_ingredients