Methyl 3-[5-[[12-ethenyl-11-[[4-(3-methoxy-3-oxopropyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-6,13-dimethyl-4,10-diazatricyclo[8.3.0.03,7]trideca-1,3(7),5,12-tetraen-5-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoate
PubChem CID: 73823501
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3-[5-[[12-ethenyl-11-[[4-(3-methoxy-3-oxopropyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-6,13-dimethyl-4,10-diazatricyclo[8.3.0.03,7]trideca-1,3(7),5,12-tetraen-5-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C35H38N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLEQQLNCAIVRME-UHFFFAOYSA-N |
| Fcsp3 | 0.3428571428571428 |
| Logs | -2.775 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.094 |
| Compound Name | Methyl 3-[5-[[12-ethenyl-11-[[4-(3-methoxy-3-oxopropyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-6,13-dimethyl-4,10-diazatricyclo[8.3.0.03,7]trideca-1,3(7),5,12-tetraen-5-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.279 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.311930422222225 |
| Inchi | InChI=1S/C35H38N4O6/c1-8-22-21(5)30-17-29-23(18(2)26(36-29)15-27-19(3)24(34(42)37-27)9-11-32(40)44-6)13-14-39(30)31(22)16-28-20(4)25(35(43)38-28)10-12-33(41)45-7/h8,15-17,36H,1,9-14H2,2-7H3,(H,37,42) |
| Smiles | CC1=C(NC2=C1CCN3C(=C2)C(=C(C3=CC4=NC(=O)C(=C4C)CCC(=O)OC)C=C)C)C=C5C(=C(C(=O)N5)CCC(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vepris Punctata (Plant) Rel Props:Source_db:cmaup_ingredients