(2R,6S)-2,6-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
PubChem CID: 163000893
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,6S)-2,6-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C38H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHDAZQKPNHKPKN-UWXQCODUSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.567 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.568 |
| Compound Name | (2R,6S)-2,6-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-5-hydroxy-2,6-dimethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 696.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.295898000000003 |
| Inchi | InChI=1S/C38H48O12/c1-15(2)25(39)22-30(44)20(28(42)18(7)32(22)49-11)13-37(9)34(46)24(27(41)17(5)6)35(47)38(10,36(37)48)14-21-29(43)19(8)33(50-12)23(31(21)45)26(40)16(3)4/h15-17,42-46H,13-14H2,1-12H3/t37-,38-/m0/s1 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)C[C@]2(C(=C(C(=O)[C@](C2=O)(C)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C(C)C)O)C(=O)C(C)C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients