[(1S,2S,3S,5S,7R,8R,9R,10S,11R,12R,16S,18R)-3-acetyloxy-7,9,10,16,18-pentahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID: 145954358
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| Compound Synonyms | CHEMBL4168291 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,3S,5S,7R,8R,9R,10S,11R,12R,16S,18R)-3-acetyloxy-7,9,10,16,18-pentahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C24H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQMYTGSGSZPMFZ-IYNYMBPLSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.488 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.119 |
| Compound Name | [(1S,2S,3S,5S,7R,8R,9R,10S,11R,12R,16S,18R)-3-acetyloxy-7,9,10,16,18-pentahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8842612000000005 |
| Inchi | InChI=1S/C24H34O10/c1-10-13-8-14(33-12(3)26)15-22-7-5-6-21(4,9-32-11(2)25)16(22)19(29)24(31,34-20(22)30)23(15,17(10)27)18(13)28/h13-20,27-31H,1,5-9H2,2-4H3/t13-,14-,15-,16+,17+,18+,19-,20-,21-,22+,23-,24-/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)[C@H]5O)OC(=O)C)(O[C@@H]3O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients