methyl (3aS,4S,5S,6E,11S,11aS)-5-acetyloxy-11-hydroxy-4-[(Z)-2-methylbut-2-enoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
PubChem CID: 163007667
Connections displayed (default: 10).
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (3aS,4S,5S,6E,11S,11aS)-5-acetyloxy-11-hydroxy-4-[(Z)-2-methylbut-2-enoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C23H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBKIBKNWRDSTBV-AHRNSYHRSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.491 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.218 |
| Compound Name | methyl (3aS,4S,5S,6E,11S,11aS)-5-acetyloxy-11-hydroxy-4-[(Z)-2-methylbut-2-enoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3114016000000013 |
| Inchi | InChI=1S/C23H28O9/c1-7-11(2)21(26)32-20-16-13(4)22(27)31-19(16)17(25)12(3)9-8-10-15(23(28)29-6)18(20)30-14(5)24/h7,10,16-20,25H,3-4,8-9H2,1-2,5-6H3/b11-7-,15-10+/t16-,17-,18-,19-,20-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H]([C@H](C(=C)CC/C=C(\[C@@H]1OC(=O)C)/C(=O)OC)O)OC(=O)C2=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Marschalliana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients