Kadsulignan D
PubChem CID: 154723662
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| Compound Synonyms | Kadsulignan D |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,12R,13S,14S,15S)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C32H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFIUOXCHUGBSDK-JUJUMTCASA-N |
| Fcsp3 | 0.46875 |
| Logs | -4.266 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.677 |
| Compound Name | Kadsulignan D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 596.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.3193556139534905 |
| Inchi | InChI=1S/C32H36O11/c1-9-15(3)29(34)42-23-17(5)31(6,36)28(43-30(35)16(4)10-2)19-12-20(37-7)25(38-8)27(33)32(19)13-39-26-22(32)18(23)11-21-24(26)41-14-40-21/h9-12,17,23,28,36H,13-14H2,1-8H3/b15-9-,16-10-/t17-,23+,28-,31-,32-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@]([C@H](C2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)/C(=C\C)/C)(C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients