[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-10-acetyloxy-1-[(3S)-3-hydroperoxy-2-methylidenebutanoyl]oxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-11-[(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: 163191333
Connections displayed (default: 10).
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| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-10-acetyloxy-1-[(3S)-3-hydroperoxy-2-methylidenebutanoyl]oxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-11-[(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 | 2.9 |
| Molecular Formula | C38H49NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYWMRBXGOAEPNN-IHABRFOQSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.615 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.019 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aS)-10-acetyloxy-1-[(3S)-3-hydroperoxy-2-methylidenebutanoyl]oxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-11-[(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 | 743.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 743.315 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 743.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.491752184905662 |
| Inchi | InChI=1S/C38H49NO14/c1-11-19(2)32(42)51-29-22(5)27(41)26-28(50-33(43)21(4)23(6)53-48)20(3)17-38(26,47)35(45)37(10,46)15-14-36(8,9)31(30(29)49-24(7)40)52-34(44)25-13-12-16-39-18-25/h11-16,18,20,23,26-31,41,46-48H,4-5,17H2,1-3,6-10H3/b15-14+,19-11-/t20-,23-,26-,27-,28-,29-,30+,31+,37+,38+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](C(/C=C/[C@@](C(=O)[C@]2(C[C@@H]([C@@H]([C@@H]2[C@H](C1=C)O)OC(=O)C(=C)[C@H](C)OO)C)O)(C)O)(C)C)OC(=O)C3=CN=CC=C3)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients