[(2R,3S,8S,13R,14S,19S)-8-butyl-13-carbamoyloxy-19-(4-chlorobutyl)-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: 162854641
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| 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-chlorobutyl)-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 | 9.9 |
| Molecular Formula | C38H57ClN2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSZWKXRRCFZDNI-WDCWCBICSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.23 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.865 |
| Compound Name | [(2R,3S,8S,13R,14S,19S)-8-butyl-13-carbamoyloxy-19-(4-chlorobutyl)-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 | 704.38 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.38 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 705.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.86288908979592 |
| Inchi | InChI=1S/C38H57ClN2O8/c1-4-5-14-25-15-8-6-12-23(2)36(49-38(41)47)28-21-31(44)34(32(45)22-28)26(17-10-11-18-39)16-9-7-13-24(3)35(48-37(40)46)27-19-29(42)33(25)30(43)20-27/h19-26,35-36,42-45H,4-18H2,1-3H3,(H2,40,46)(H2,41,47)/t23-,24-,25-,26-,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)CCCCCl)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