(1S,4R,5S,7S,8R,9R,12S,13R,14R,16R,18S)-5,7-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
PubChem CID: 162655155
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| Compound Synonyms | CHEMBL4756255 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4R,5S,7S,8R,9R,12S,13R,14R,16R,18S)-5,7-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAHOJFZMHXQESK-JOBIDQOPSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.405 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.387 |
| Compound Name | (1S,4R,5S,7S,8R,9R,12S,13R,14R,16R,18S)-5,7-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4578990352941192 |
| Inchi | InChI=1S/C26H32O8/c1-22-7-5-16-17(26(22,30)11-18(28)21(22)14-3-4-20(29)31-12-14)6-8-24-10-15-9-19(25(16,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23+,24-,25-,26-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients