(1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol
PubChem CID: 24764024
Connections displayed (default: 10).
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| Topological Polar Surface Area | 82.5 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKKZGQQWVCLVFK-QVBZYUHFSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.955 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.86 |
| Compound Name | (1S,2S,4R,6E,8S,13R,15R)-6,14,14-trimethyl-10-methylidene-3,16-dioxatetracyclo[11.3.2.01,15.04,15]octadec-6-ene-2,4,8-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.926321 |
| Inchi | InChI=1S/C20H30O5/c1-12-5-6-14-7-8-18-16(22)24-19(23,11-13(2)10-15(21)9-12)20(18,25-18)17(14,3)4/h10,14-16,21-23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,16+,18-,19-,20-/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CC[C@@]34[C@H](O[C@](C1)([C@]3(C2(C)C)O4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients