(1R,2R,3S,6S,8R,9S,12S,14S,18R)-8,18-dihydroxy-19,19-dimethyl-7-methylidene-11,15,17-trioxahexacyclo[12.4.1.16,9.02,12.02,16.03,9]icosan-10-one
PubChem CID: 127033767
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| Compound Synonyms | CHEMBL3780237 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,3S,6S,8R,9S,12S,14S,18R)-8,18-dihydroxy-19,19-dimethyl-7-methylidene-11,15,17-trioxahexacyclo[12.4.1.16,9.02,12.02,16.03,9]icosan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSTGBBSLCMJHMH-FRPOJVCMSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.739 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.923 |
| Compound Name | (1R,2R,3S,6S,8R,9S,12S,14S,18R)-8,18-dihydroxy-19,19-dimethyl-7-methylidene-11,15,17-trioxahexacyclo[12.4.1.16,9.02,12.02,16.03,9]icosan-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9186164000000003 |
| Inchi | InChI=1S/C20H26O6/c1-8-9-4-5-10-19(7-9,14(8)21)16(23)24-12-6-11-18(2,3)13-15(22)26-17(25-11)20(10,12)13/h9-15,17,21-22H,1,4-7H2,2-3H3/t9-,10+,11-,12-,13+,14+,15+,17?,19-,20-/m0/s1 |
| Smiles | CC1([C@@H]2C[C@H]3[C@]4([C@@H]1[C@@H](OC4O2)O)[C@@H]5CC[C@H]6C[C@]5([C@@H](C6=C)O)C(=O)O3)C |
| 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