[(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-6,7,9,10,18-pentahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
PubChem CID: 101920417
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-6,7,9,10,18-pentahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C22H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDPKXDRKNVTDBZ-XUXIIXAISA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.094 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.946 |
| Compound Name | [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-6,7,9,10,18-pentahydroxy-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 | 426.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2926372 |
| Inchi | InChI=1S/C22H34O8/c1-11(23)29-10-20(27)12-5-6-13-19-8-4-7-18(2,3)14(19)16(25)22(28,30-9-19)21(13,15(12)24)17(20)26/h12-17,24-28H,4-10H2,1-3H3/t12-,13+,14-,15-,16+,17-,19-,20-,21-,22-/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)O)(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Macrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients