methyl (3aS,4S,5R,6E,8S,10E,11aR)-5-acetyloxy-8-hydroxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
PubChem CID: 73354912
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| Compound Synonyms | CHEMBL2380781, BDBM50433427 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P01103 |
| Iupac Name | methyl (3aS,4S,5R,6E,8S,10E,11aR)-5-acetyloxy-8-hydroxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITNBCDHJIVJLJO-OQESSQTCSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.225 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.39 |
| Compound Name | methyl (3aS,4S,5R,6E,8S,10E,11aR)-5-acetyloxy-8-hydroxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.262127200000002 |
| Inchi | InChI=1S/C22H28O10/c1-10(2)20(26)32-19-17-11(3)21(27)31-16(17)7-13(9-23)6-14(25)8-15(22(28)29-5)18(19)30-12(4)24/h7-8,10,14,16-19,23,25H,3,6,9H2,1-2,4-5H3/b13-7+,15-8+/t14-,16+,17-,18+,19-/m0/s1 |
| Smiles | CC(C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(\C[C@@H](/C=C(\[C@H]1OC(=O)C)/C(=O)OC)O)/CO)OC(=O)C2=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all