(5R,10R,18R,20R)-2,20-dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one
PubChem CID: 24893369
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5R,10R,18R,20R)-2,20-dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOBGVVQDJSDAER-OSIPXPQKSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.277 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.212 |
| Compound Name | (5R,10R,18R,20R)-2,20-dihydroxy-5-methyl-13-methylidene-7,9-dioxahexacyclo[8.7.2.111,14.01,8.05,18.011,17]icosan-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.668222600000001 |
| Inchi | InChI=1S/C20H26O5/c1-9-10-3-4-11-19-12-7-14(20(11,15(9)22)16(10)23)25-17(19)24-8-18(12,2)6-5-13(19)21/h10-14,16-17,21,23H,1,3-8H2,2H3/t10?,11?,12-,13?,14-,16-,17?,18+,19?,20?/m1/s1 |
| Smiles | C[C@@]12CCC(C34[C@@H]1C[C@H](C56C3CCC([C@H]5O)C(=C)C6=O)OC4OC2)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Inflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rabdosia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients