[(1S,2S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID: 139031633
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| Compound Synonyms | Q27138713 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-9,10-dihydroxy-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 | 1.2 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYWHJYKWKCMAGI-VLZCAWOASA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.828 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.095 |
| Compound Name | [(1S,2S,8S,9R,10S,11R,12R,15S)-15-acetyloxy-9,10-dihydroxy-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 | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0278744000000017 |
| Inchi | InChI=1S/C24H32O8/c1-12-15-5-6-16-22-11-31-24(29,23(16,9-15)19(12)27)20(28)18(22)21(4,10-30-13(2)25)8-7-17(22)32-14(3)26/h15-18,20,28-29H,1,5-11H2,2-4H3/t15?,16-,17-,18+,20-,21-,22+,23-,24-/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CCC(C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients