methyl (1R,9R,10R,13S,14S,20S)-9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2(7),3,5-triene-10-carboxylate
PubChem CID: 12116552
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9R,10R,13S,14S,20S)-9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2(7),3,5-triene-10-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C22H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YMCNNJZCEKSTAM-NDLLKGBYSA-N |
| Fcsp3 | 0.6818181818181818 |
| Rotatable Bond Count | 3.0 |
| Compound Name | methyl (1R,9R,10R,13S,14S,20S)-9,14-dihydroxy-6-methoxy-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2(7),3,5-triene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.2 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 400.2 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.361648448275863 |
| Inchi | InChI=1S/C22H28N2O5/c1-28-14-5-3-4-13-16(14)23-22(27)20(18(26)29-2)8-7-19(12-20)15(25)6-10-24-11-9-21(13,22)17(19)24/h3-5,15,17,23,25,27H,6-12H2,1-2H3/t15-,17-,19+,20-,21+,22-/m0/s1 |
| Smiles | COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)[C@H](CC5)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients