trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-[(E)-3-oxoprop-1-enyl]-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate
PubChem CID: 102472389
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | HBGXWHCXKYSLJC-FXEFJOERSA-N |
| Fcsp3 | 0.44 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-[(E)-3-oxoprop-1-enyl]-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.179 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 500.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | trimethyl (1R,9R,10R)-9-hydroxy-6-methoxy-15-[(E)-3-oxoprop-1-enyl]-8,15-diazatetracyclo[8.7.0.01,14.02,7]heptadeca-2(7),3,5,13-tetraene-8,9,13-tricarboxylate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.6379581333333344 |
| Inchi | InChI=1S/C25H28N2O9/c1-33-17-8-5-7-16-19(17)27(23(31)36-4)25(32,22(30)35-3)18-10-9-15(21(29)34-2)20-24(16,18)11-13-26(20)12-6-14-28/h5-8,12,14,18,32H,9-11,13H2,1-4H3/b12-6+/t18-,24+,25-/m1/s1 |
| Smiles | COC1=CC=CC2=C1N([C@@]([C@H]3[C@]24CCN(C4=C(CC3)C(=O)OC)/C=C/C=O)(C(=O)OC)O)C(=O)OC |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C25H28N2O9 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients