(1R,12R,13R,17Z,18R)-17-ethylidene-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-one
PubChem CID: 101727475
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,12R,13R,17Z,18R)-17-ethylidene-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXJZROHBCMNZRV-CUPCYBJWSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.816 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.205 |
| Compound Name | (1R,12R,13R,17Z,18R)-17-ethylidene-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6788296000000003 |
| Inchi | InChI=1S/C20H22N2O2/c1-3-11-13-8-17-19-14(12-6-4-5-7-18(12)22(19)2)9-16(21-17)15(13)10-24-20(11)23/h3-7,13,15-17,21H,8-10H2,1-2H3/b11-3-/t13-,15+,16+,17+/m0/s1 |
| Smiles | C/C=C\1/[C@@H]2C[C@@H]3C4=C(C[C@H]([C@@H]2COC1=O)N3)C5=CC=CC=C5N4C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients