(1S,2R,4R,6S,9R,13S,16S,17R)-2-hydroxy-10,10-dimethyl-3-methylidene-8,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecane-17-carbaldehyde
PubChem CID: 73352131
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| Compound Synonyms | CHEMBL2407385 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4R,6S,9R,13S,16S,17R)-2-hydroxy-10,10-dimethyl-3-methylidene-8,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecane-17-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMIUNKRFQSRSEF-XPWGAOGYSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.198 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.748 |
| Compound Name | (1S,2R,4R,6S,9R,13S,16S,17R)-2-hydroxy-10,10-dimethyl-3-methylidene-8,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecane-17-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3865172000000006 |
| Inchi | InChI=1S/C20H24O6/c1-9-10-6-11-13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14(16(23)25-11)20(12,13)8-21/h8,10-15,22H,1,4-7H2,2-3H3/t10-,11-,12-,13+,14+,15+,19-,20-/m0/s1 |
| Smiles | CC1(CC[C@H]2[C@@]3([C@@H]1C(=O)O[C@@H]4[C@@H]3[C@]5(C[C@H](C4)C(=C)[C@H]5O)C(=O)O2)C=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients