[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-10-acetyloxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-1,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
PubChem CID: 163195037
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-10-acetyloxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-1,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C38H49NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFWGAGDERMDFHL-MVMIRAQKSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.985 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.455 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-10-acetyloxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-1,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 711.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 711.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 711.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.083849823529413 |
| Inchi | InChI=1S/C38H49NO12/c1-11-20(3)32(42)49-28-22(5)18-38(47)26(28)27(41)23(6)29(50-33(43)21(4)12-2)30(48-24(7)40)31(51-34(44)25-14-13-17-39-19-25)36(8,9)15-16-37(10,46)35(38)45/h11-17,19,22,26-31,41,46-47H,6,18H2,1-5,7-10H3/b16-15+,20-11-,21-12-/t22-,26-,27-,28-,29-,30+,31+,37+,38+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H](C(=C)[C@@H]([C@H]([C@H](C(/C=C/[C@@](C2=O)(C)O)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C)OC(=O)/C(=C\C)/C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients