[(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate
PubChem CID: 163048323
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C32H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBYQMPZGRGKCBO-GOIWDZECSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.478 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.961 |
| Compound Name | [(1R,3S,4S,5R,7S,8R,9R,10E,12S,13S,14S)-4,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.3904032829268305 |
| Inchi | InChI=1S/C32H40O9/c1-16-14-32-28(39-20(5)34)17(2)15-31(32,41-32)27(35)18(3)25(38-19(4)33)22-23(30(22,6)7)26(37-8)24(16)40-29(36)21-12-10-9-11-13-21/h9-14,17-18,22-26,28H,15H2,1-8H3/b16-14+/t17-,18-,22-,23+,24+,25+,26+,28-,31-,32-/m0/s1 |
| Smiles | C[C@H]1C[C@]23C(=O)[C@H]([C@H]([C@@H]4[C@@H](C4(C)C)[C@H]([C@@H](/C(=C/[C@@]2([C@H]1OC(=O)C)O3)/C)OC(=O)C5=CC=CC=C5)OC)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acridocarpus Vivy (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syneilesis Palmata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Donisii (Plant) Rel Props:Source_db:cmaup_ingredients