methyl (1S,10S,13S,20R)-6-methoxy-18-oxo-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2(7),3,5,8,14-pentaene-10-carboxylate
PubChem CID: 163014717
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,10S,13S,20R)-6-methoxy-18-oxo-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2(7),3,5,8,14-pentaene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGQBJRIJBYPBDS-RYFAJOAYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.291 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.31 |
| Compound Name | methyl (1S,10S,13S,20R)-6-methoxy-18-oxo-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2(7),3,5,8,14-pentaene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0540250285714294 |
| Inchi | InChI=1S/C22H22N2O4/c1-27-14-6-3-5-13-16(14)23-17-21(19(26)28-2)9-8-20(12-21)7-4-10-24-15(25)11-22(13,17)18(20)24/h3-7,18H,8-12H2,1-2H3/t18-,20+,21+,22-/m1/s1 |
| Smiles | COC1=CC=CC2=C1N=C3[C@@]24CC(=O)N5[C@@H]4[C@]6(CC[C@@]3(C6)C(=O)OC)C=CC5 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients