[(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-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: 163186729
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-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 | 4.5 |
| Molecular Formula | C40H51NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJSSYEQVBPQYFC-XNCQKDOJSA-N |
| Fcsp3 | 0.525 |
| Logs | -3.976 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.531 |
| Compound Name | [(1S,2S,3aR,5R,6E,9S,10S,11S,13R,13aR)-1,13-diacetyloxy-3a,5-dihydroxy-2,5,8,8-tetramethyl-10,11-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 | 753.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 753.336 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 753.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.566742622222224 |
| Inchi | InChI=1S/C40H51NO13/c1-12-21(3)34(44)52-31-24(6)30(51-26(8)43)28-29(50-25(7)42)23(5)19-40(28,49)37(47)39(11,48)17-16-38(9,10)33(32(31)53-35(45)22(4)13-2)54-36(46)27-15-14-18-41-20-27/h12-18,20,23,28-33,48-49H,6,19H2,1-5,7-11H3/b17-16+,21-12-,22-13-/t23-,28+,29-,30-,31-,32+,33+,39+,40+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@H](C[C@@]2(C(=O)[C@](/C=C/C([C@@H]1OC(=O)C3=CN=CC=C3)(C)C)(C)O)O)C)OC(=O)C)OC(=O)C)OC(=O)/C(=C\C)/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