(1S,12S,13R,17Z,18R)-17-ethylidene-7-methoxy-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-16-one
PubChem CID: 118715144
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| Compound Synonyms | CHEMBL3338222 |
|---|---|
| Topological Polar Surface Area | 52.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,12S,13R,17Z,18R)-17-ethylidene-7-methoxy-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C21H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NXYBVKLDFIIFTB-ZEAKKAQPSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.998 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.257 |
| Compound Name | (1S,12S,13R,17Z,18R)-17-ethylidene-7-methoxy-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7-tetraen-16-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7587446461538465 |
| Inchi | InChI=1S/C21H24N2O3/c1-4-12-13-8-18-20-15(9-17(22-18)16(13)10-26-21(12)24)14-7-11(25-3)5-6-19(14)23(20)2/h4-7,13,16-18,22H,8-10H2,1-3H3/b12-4-/t13-,16+,17-,18-/m0/s1 |
| Smiles | C/C=C\1/[C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2COC1=O)N3)C5=C(N4C)C=CC(=C5)OC |
| 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