[(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
PubChem CID: 92855489
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVVHQFHGOUAXTG-TWLFWWSESA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.364 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.283 |
| Compound Name | [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.786666600000001 |
| Inchi | InChI=1S/C24H36O9/c1-12(25)31-11-22(29)14-6-7-15-21-9-5-8-20(3,4)16(21)18(33-13(2)26)24(30,32-10-21)23(15,17(14)27)19(22)28/h14-19,27-30H,5-11H2,1-4H3/t14-,15+,16-,17-,18+,19-,21-,22-,23-,24-/m1/s1 |
| Smiles | CC(=O)OC[C@]1([C@@H]2CC[C@H]3[C@]45CCCC([C@H]4[C@@H]([C@]([C@]3([C@@H]2O)[C@@H]1O)(OC5)O)OC(=O)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients