(1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
PubChem CID: 163040978
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C29H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKHWPATYIZTJPO-LAIIKORZSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -3.612 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.741 |
| Compound Name | (1S,3R,5S,7R,10R,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-9-oxo-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.071800600000002 |
| Inchi | InChI=1S/C29H38O10/c1-14-7-22(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)24(15-8-23(33)36-12-15)19(31)10-28(18,26)34/h8,13-14,16-21,24-25,31,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,24+,25+,26-,27-,28+,29+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(C[C@H]([C@@H]6C7=CC(=O)OC7)O)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients