(4R,6S,10R,12S,13S,17S,18R)-10,18-dihydroxy-4-methoxy-13-methyl-7-methylidene-8-oxo-3-oxapentacyclo[7.7.1.16,9.01,12.04,17]octadecane-13-carbaldehyde
PubChem CID: 101920416
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R,6S,10R,12S,13S,17S,18R)-10,18-dihydroxy-4-methoxy-13-methyl-7-methylidene-8-oxo-3-oxapentacyclo[7.7.1.16,9.01,12.04,17]octadecane-13-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGCKEVDKYAWWFQ-MGNJTJOSSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -6.908 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.545 |
| Compound Name | (4R,6S,10R,12S,13S,17S,18R)-10,18-dihydroxy-4-methoxy-13-methyl-7-methylidene-8-oxo-3-oxapentacyclo[7.7.1.16,9.01,12.04,17]octadecane-13-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.186883800000001 |
| Inchi | InChI=1S/C21H28O6/c1-11-12-8-20(26-3)17-19(10-27-20)6-4-5-18(2,9-22)13(19)7-14(23)21(17,15(11)24)16(12)25/h9,12-14,16-17,23,25H,1,4-8,10H2,2-3H3/t12-,13+,14+,16+,17+,18+,19?,20+,21?/m0/s1 |
| Smiles | C[C@@]1(CCCC23[C@@H]1C[C@H](C45[C@H]2[C@@](C[C@H]([C@H]4O)C(=C)C5=O)(OC3)OC)O)C=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Macrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients