[(1S,12S,13R,14S,15S)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-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
PubChem CID: 101620879
Connections displayed (default: 10).
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,12S,13R,14S,15S)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-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 | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C27H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUIUDMCZUMRZDC-ZRBRNBCCSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -3.676 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.009 |
| Compound Name | [(1S,12S,13R,14S,15S)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-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 Swissadme | 1.0 |
| Exact Mass | 498.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.589006933333335 |
| Inchi | InChI=1S/C27H30O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h7-9,13-14,20-21,28H,10-11H2,1-6H3/b12-7-/t13-,14+,20-,21-,27-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H]([C@@H](C2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients