Nilgirine
PubChem CID: 6442195
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| Compound Synonyms | Nilgirine, 21009-05-2, (1R,4E,6R,7S)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11(17)-ene-3,8-dione, 18-Norsenecionan-11,16-dione, 12-hydroxy-, (12beta,15E)-, (1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5-methyl-, (3E,5R,6S,14aR,14bR)-, (1R,4E,6R,7S)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11(17)-ene-3,8-dione, (15E)-12beta-Hydroxy-18-norsenecionan-11,16-dione |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4E,6R,7S)-4-ethylidene-7-hydroxy-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11(17)-ene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C17H23NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRDPLWCMWMJVFE-BZOJOEQASA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -7.106 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.185 |
| Compound Name | Nilgirine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 321.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 321.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5255126000000003 |
| Inchi | InChI=1S/C17H23NO5/c1-3-11-8-10(2)15(19)17(21)22-9-12-4-6-18-7-5-13(14(12)18)23-16(11)20/h3,10,13,15,19H,4-9H2,1-2H3/b11-3+/t10-,13-,15+/m1/s1 |
| Smiles | C/C=C/1\C[C@H]([C@@H](C(=O)OCC2=C3[C@@H](CCN3CC2)OC1=O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients