[(1S,2S,5R,6S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-9,10-dihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID: 145955948
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4168241 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,5R,6S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-9,10-dihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C25H36O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BANQUDTUMARARQ-AFYMIGCFSA-N |
| Fcsp3 | 0.88 |
| Logs | -0.104 |
| Rotatable Bond Count | 7.0 |
| Logd | -2.334 |
| Compound Name | [(1S,2S,5R,6S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-9,10-dihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.729134800000002 |
| Inchi | InChI=1S/C25H36O9/c1-13(26)32-11-22(3)8-7-18(34-14(2)27)23-12-33-25(30,21(29)19(22)23)24-9-15(5-6-17(23)24)16(10-31-4)20(24)28/h15-19,21,29-30H,5-12H2,1-4H3/t15-,16-,17+,18+,19-,21+,22+,23-,24+,25+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H](C4)[C@H](C5=O)COC)(OC3)O)O)OC(=O)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients