(2,4,10,15-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl) acetate
PubChem CID: 10386869
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C22H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASDPUXKPNOGLSZ-UHFFFAOYSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -2.84 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.67 |
| Compound Name | (2,4,10,15-Tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4169434000000005 |
| Inchi | InChI=1S/C22H34O7/c1-10(23)28-17-15(24)21-8-11(19(4,25)9-21)6-7-12(21)20(5,26)14-13-16(29-13)18(2,3)22(14,17)27/h11-17,24-27H,6-9H2,1-5H3 |
| Smiles | CC(=O)OC1C(C23CC(CCC2C(C4C1(C(C5C4O5)(C)C)O)(C)O)C(C3)(C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients