Methyl 12-ethyl-10,11-dihydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID: 5315746
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 12-ethyl-10,11-dihydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HVBGZKVTJLINJW-UHFFFAOYSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.583 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.994 |
| Compound Name | Methyl 12-ethyl-10,11-dihydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.67742262857143 |
| Inchi | InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3 |
| Smiles | CCC12C=CCN3C1C4(CC3)C(C(C2O)(C(=O)OC)O)N(C5=CC=CC=C45)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients