[(1R,2S,3R,5S,8S,9R,10S,11R,12R,15S)-3-acetyloxy-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: 44586015
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| Compound Synonyms | CHEMBL482707 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3R,5S,8S,9R,10S,11R,12R,15S)-3-acetyloxy-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 | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C24H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEVRALBKFMUOBN-BWGTVNLZSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.244 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.533 |
| Compound Name | [(1R,2S,3R,5S,8S,9R,10S,11R,12R,15S)-3-acetyloxy-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 | 0.0 |
| Exact Mass | 464.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2765682000000016 |
| Inchi | InChI=1S/C24H32O9/c1-11-14-7-15(33-13(3)26)17-22-10-32-24(30,23(17,8-14)19(11)28)20(29)18(22)21(4,6-5-16(22)27)9-31-12(2)25/h14-18,20,27,29-30H,1,5-10H2,2-4H3/t14-,15-,16+,17+,18-,20+,21+,22+,23+,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients