11,18-Dihydroxy-6-methoxy-8,8-dimethyl-17-methylidene-3,5-dioxapentacyclo[14.2.1.01,13.04,12.07,12]nonadecan-2-one
PubChem CID: 5320873
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11,18-dihydroxy-6-methoxy-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 | 1.8 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDCTVXUHUSTERX-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.402 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.063 |
| Compound Name | 11,18-Dihydroxy-6-methoxy-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 | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.273383000000001 |
| Inchi | InChI=1S/C21H30O6/c1-10-11-5-6-12-20(9-11,15(10)23)17(24)27-18-21(12)13(22)7-8-19(2,3)14(21)16(25-4)26-18/h11-16,18,22-23H,1,5-9H2,2-4H3 |
| Smiles | CC1(CCC(C23C1C(OC2OC(=O)C45C3CCC(C4)C(=C)C5O)OC)O)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