(1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol
PubChem CID: 163018465
Connections displayed (default: 10).
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| Topological Polar Surface Area | 47.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XFWZSUKBNFVIMQ-YURZRUJYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.711 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.181 |
| Compound Name | (1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6313620000000006 |
| Inchi | InChI=1S/C22H34O4/c1-14-7-8-16-9-10-18-19(21(16,3)4)22(25-6,26-20(18)24-5)13-15(2)12-17(23)11-14/h12,16-17,20,23H,1,7-11,13H2,2-6H3/b15-12+/t16-,17+,20-,22-/m0/s1 |
| Smiles | C/C/1=C\[C@@H](CC(=C)CC[C@H]2CCC3=C(C2(C)C)[C@](C1)(O[C@@H]3OC)OC)O |
| Nring | 3.0 |
| 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