[(2S,5R,9S,10R,11R,12R,15R)-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID: 102587877
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,5R,9S,10R,11R,12R,15R)-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDOQTYDWKGQXFY-CPTOOYOSSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.693 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.654 |
| Compound Name | [(2S,5R,9S,10R,11R,12R,15R)-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5338450000000017 |
| Inchi | InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,18-,19+,20?,21?,22-/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@H](C23[C@@H]1[C@H]([C@](C45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Enanderianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients