methyl (1S,2S,17S,19R)-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
PubChem CID: 162888766
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| Topological Polar Surface Area | 64.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,2S,17S,19R)-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C31H32N4O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHKMVIVFLHPOSB-QNNYGMKUSA-N |
| Fcsp3 | 0.3870967741935484 |
| Logs | -5.031 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.171 |
| Compound Name | methyl (1S,2S,17S,19R)-2-methyl-4,14,21,31-tetrazaoctacyclo[15.15.0.02,14.03,11.05,10.019,31.020,28.022,27]dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.253 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.881662600000003 |
| Inchi | InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31+/m1/s1 |
| Smiles | C[C@@]12[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Gambir (Plant) Rel Props:Source_db:cmaup_ingredients