(2R,3R,5R)-3-hydroxy-5-[(1E,3E,5E,7E,9E,11E,15E,17R)-17-methyl-13,14-dioxononadeca-1,3,5,7,9,11,15-heptaenyl]oxolane-2-carboxylic acid
PubChem CID: 162889383
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,5R)-3-hydroxy-5-[(1E,3E,5E,7E,9E,11E,15E,17R)-17-methyl-13,14-dioxononadeca-1,3,5,7,9,11,15-heptaenyl]oxolane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C25H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWFRQOWLUPERFN-AYUNSBGWSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.822 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.12 |
| Compound Name | (2R,3R,5R)-3-hydroxy-5-[(1E,3E,5E,7E,9E,11E,15E,17R)-17-methyl-13,14-dioxononadeca-1,3,5,7,9,11,15-heptaenyl]oxolane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -4.6974558 |
| Inchi | InChI=1S/C25H30O6/c1-3-19(2)16-17-22(27)21(26)15-13-11-9-7-5-4-6-8-10-12-14-20-18-23(28)24(31-20)25(29)30/h4-17,19-20,23-24,28H,3,18H2,1-2H3,(H,29,30)/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,17-16+/t19-,20+,23-,24-/m1/s1 |
| Smiles | CC[C@@H](C)/C=C/C(=O)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/[C@H]1C[C@H]([C@@H](O1)C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients