[(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
PubChem CID: 163194225
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICZAZMYXLQSBDI-BXXUSGOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.93 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.01 |
| Compound Name | [(3aR,4S,6E,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.1377334000000014 |
| Inchi | InChI=1S/C22H28O9/c1-11-7-18(30-21(27)12(2)17(26)10-29-14(4)24)20-13(3)22(28)31-19(20)8-15(9-23)5-6-16(11)25/h8,17-20,23,25-26H,2-3,5-7,9-10H2,1,4H3/b15-8-,16-11+/t17-,18-,19+,20+/m0/s1 |
| Smiles | C/C/1=C(/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)[C@H](COC(=O)C)O)C(=C)C(=O)O2)/CO)\O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients