Nigakilactone N
PubChem CID: 46173856
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| Compound Synonyms | Nigakilactone N, CHEBI:80878, C17036, Q27151378 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C21H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNKCCKMAFDLLDA-CMYVXUCTSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.158 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.687 |
| Compound Name | Nigakilactone N |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7047768000000003 |
| Inchi | InChI=1S/C21H30O7/c1-9-6-11(27-5)17(24)19(2)10(9)7-13-20(3)12(8-14(22)28-13)21(4,26)18(25)15(23)16(19)20/h6,9-10,12-13,15-16,18,23,25-26H,7-8H2,1-5H3/t9-,10+,12-,13-,15+,16-,18-,19+,20-,21+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(=O)O3)(C)O)O)O)C)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients