(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
PubChem CID: 10395041
Connections displayed (default: 10).
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| Topological Polar Surface Area | 231.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C35H50O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKYQLHABFLYENY-ZXCXDQONSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -2.873 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.734 |
| Compound Name | (1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-10,20,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | 710.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.315 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 710.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.883574000000003 |
| Inchi | InChI=1S/C35H50O15/c1-15-7-24(49-30-29(42)28(41)27(40)23(12-36)47-30)35(44)31(46-15)48-21-9-17-3-4-19-18(33(17,14-37)11-22(21)50-35)5-6-32(2)26(16-8-25(39)45-13-16)20(38)10-34(19,32)43/h8,14-15,17-24,26-31,36,38,40-44H,3-7,9-13H2,1-2H3/t15-,17+,18+,19-,20-,21-,22-,23-,24+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| 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