CID 24178777
PubChem CID: 24178777
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | dimethyl (1S,9R,16R,17S,18R,21R)-17,18-dihydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-2,18-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C23H26N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVUPNDMRYTUMME-NQBQLGQDSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.264 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.302 |
| Compound Name | CID 24178777 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2579336064516142 |
| Inchi | InChI=1S/C23H26N2O6/c1-30-18(27)23(29)17(26)20-8-5-12-24-13-11-21(16(20)24)14-6-3-4-7-15(14)25(19(28)31-2)22(21,23)10-9-20/h3-8,16-17,26,29H,9-13H2,1-2H3/t16-,17-,20-,21+,22-,23+/m0/s1 |
| Smiles | COC(=O)[C@@]1([C@H]([C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4C(=O)OC)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients