[(2R,3S,8S,13R,14S,19S)-8-butyl-13-carbamoyloxy-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
PubChem CID: 162870598
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,8S,13R,14S,19S)-8-butyl-13-carbamoyloxy-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Molecular Formula | C38H56Cl2N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTNWJJTZQLWLEN-ZFMUTVERSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.284 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.999 |
| Compound Name | [(2R,3S,8S,13R,14S,19S)-8-butyl-13-carbamoyloxy-19-(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.341 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 739.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.545323600000001 |
| Inchi | InChI=1S/C38H56Cl2N2O8/c1-4-5-13-24-14-8-6-11-22(2)36(50-38(42)48)27-20-30(45)34(31(46)21-27)25(16-10-17-32(39)40)15-9-7-12-23(3)35(49-37(41)47)26-18-28(43)33(24)29(44)19-26/h18-25,32,35-36,43-46H,4-17H2,1-3H3,(H2,41,47)(H2,42,48)/t22-,23-,24-,25-,35+,36+/m0/s1 |
| Smiles | CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCC(Cl)Cl)C(=C2)O)O)OC(=O)N)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients