Clivoline
PubChem CID: 5284370
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| Compound Synonyms | Clivoline, [(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate, C10282, [(1R,4Z,6R,7S,11Z)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate, AC1NR4BY, ((1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo(9.5.1)heptadeca-4,11-dien-7-yl) acetate, ((1R,4Z,6R,7S,11Z)-6,7,14-trimethyl-3,8,17-trioxo-4-vinyl-2,9-dioxa-14-azabicyclo(9.5.1)heptadeca-4,11-dien-7-yl) acetate, LS-7281, CHEBI:3748, SCHEMBL16802423, Q27106186 |
|---|---|
| Topological Polar Surface Area | 99.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H27NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LIEIOJNANXUNDT-WIOQBUNOSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -2.329 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.186 |
| Compound Name | Clivoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.179 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 405.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.422071400000001 |
| Inchi | InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1 |
| Smiles | C[C@@H]1/C=C(\C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients