13,16-Dimethyl-18-prop-1-en-2-yl-15-oxa-4-azapentacyclo[14.2.1.02,14.03,11.05,10]nonadeca-2(14),3(11),5,7,9,12-hexaene
PubChem CID: 44583761
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| Compound Synonyms | CHEMBL523254 |
|---|---|
| Topological Polar Surface Area | 25.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,16-dimethyl-18-prop-1-en-2-yl-15-oxa-4-azapentacyclo[14.2.1.02,14.03,11.05,10]nonadeca-2(14),3(11),5,7,9,12-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C22H23NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | WASZRCKUCAJVNG-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -6.685 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.663 |
| Compound Name | 13,16-Dimethyl-18-prop-1-en-2-yl-15-oxa-4-azapentacyclo[14.2.1.02,14.03,11.05,10]nonadeca-2(14),3(11),5,7,9,12-hexaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 317.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.178 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.803211733333333 |
| Inchi | InChI=1S/C22H23NO/c1-12(2)16-10-22(4)11-17(16)19-20-15(9-13(3)21(19)24-22)14-7-5-6-8-18(14)23-20/h5-9,16-17,23H,1,10-11H2,2-4H3 |
| Smiles | CC1=CC2=C(C3=C1OC4(CC3C(C4)C(=C)C)C)NC5=CC=CC=C52 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Euchrestifolia (Plant) Rel Props:Source_db:cmaup_ingredients