[(2R,3S,8R,13R,14S,19S)-8,19-dibutyl-13-carbamoyloxy-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: 163035021
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,8R,13R,14S,19S)-8,19-dibutyl-13-carbamoyloxy-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 | 10.3 |
| Molecular Formula | C38H58N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMNOSSIKVRRNRZ-YXTQZPCGSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.547 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.084 |
| Compound Name | [(2R,3S,8R,13R,14S,19S)-8,19-dibutyl-13-carbamoyloxy-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 | 670.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.419 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 670.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.914405600000004 |
| Inchi | InChI=1S/C38H58N2O8/c1-5-7-15-25-17-11-9-13-23(3)36(48-38(40)46)28-21-31(43)34(32(44)22-28)26(16-8-6-2)18-12-10-14-24(4)35(47-37(39)45)27-19-29(41)33(25)30(42)20-27/h19-26,35-36,41-44H,5-18H2,1-4H3,(H2,39,45)(H2,40,46)/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)CCCC)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