6-Ethoxy-11,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one
PubChem CID: 5320874
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethoxy-11,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCGBOHDRLKTYOQ-UHFFFAOYSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.468 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.384 |
| Compound Name | 6-Ethoxy-11,18-dihydroxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5274504000000007 |
| Inchi | InChI=1S/C22H32O6/c1-5-26-17-15-20(3,4)9-8-14(23)22(15)13-7-6-12-10-21(13,16(24)11(12)2)18(25)28-19(22)27-17/h12-17,19,23-24H,2,5-10H2,1,3-4H3 |
| Smiles | CCOC1C2C(CCC(C23C4CCC5CC4(C(C5=C)O)C(=O)OC3O1)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients