(1R,2R,3S,6S,7S,9S,12S,14S,18R)-7,18-dihydroxy-7,19,19-trimethyl-11,15,17-trioxahexacyclo[12.4.1.16,9.02,12.02,16.03,9]icosane-8,10-dione
PubChem CID: 127033177
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| Compound Synonyms | CHEMBL3779997 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,3S,6S,7S,9S,12S,14S,18R)-7,18-dihydroxy-7,19,19-trimethyl-11,15,17-trioxahexacyclo[12.4.1.16,9.02,12.02,16.03,9]icosane-8,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZLPYYPRTZIOSD-JDXCINCFSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.346 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.963 |
| Compound Name | (1R,2R,3S,6S,7S,9S,12S,14S,18R)-7,18-dihydroxy-7,19,19-trimethyl-11,15,17-trioxahexacyclo[12.4.1.16,9.02,12.02,16.03,9]icosane-8,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0052102000000005 |
| Inchi | InChI=1S/C20H26O7/c1-17(2)10-6-11-20(12(17)13(21)27-16(20)26-10)9-5-4-8-7-19(9,15(23)25-11)14(22)18(8,3)24/h8-13,16,21,24H,4-7H2,1-3H3/t8-,9+,10-,11-,12+,13+,16?,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]1([C@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)O[C@@H]4[C@]35[C@@H]6[C@@H](OC5O[C@@H](C4)C6(C)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Phyllostachys (Plant) Rel Props:Source_db:cmaup_ingredients