[(2R,3S,8S,13R,14S,19S)-13-carbamoyloxy-8,19-bis(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: 162935556
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,8S,13R,14S,19S)-13-carbamoyloxy-8,19-bis(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 | 11.1 |
| Molecular Formula | C38H54Cl4N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQQDTKLGLAIGOF-OGPPRHBJSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.626 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.769 |
| Compound Name | [(2R,3S,8S,13R,14S,19S)-13-carbamoyloxy-8,19-bis(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 | 808.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 806.263 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 808.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.176810830769234 |
| Inchi | InChI=1S/C38H54Cl4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)/t21-,22-,23-,24-,35+,36+/m0/s1 |
| Smiles | C[C@H]1CCCC[C@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@H](C3=C(C=C([C@@H]1OC(=O)N)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl |
| 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