[(1S,12R,13S,14S,15S)-15-acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162919648
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,12R,13S,14S,15S)-15-acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C29H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YOXOACRPLQUMPW-HOIDTGBZSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.203 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.517 |
| Compound Name | [(1S,12R,13S,14S,15S)-15-acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.401296800000003 |
| Inchi | InChI=1S/C29H32O11/c1-8-13(2)27(32)40-21-14(3)28(5,33)25(39-15(4)30)17-10-18(31)22(34-6)26(35-7)29(17)11-36-24-20(29)16(21)9-19-23(24)38-12-37-19/h8-10,14,21,25,33H,11-12H2,1-7H3/b13-8-/t14-,21+,25-,28-,29-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@]([C@H](C2=CC(=O)C(=C([C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)OC(=O)C)(C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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