[(1R,4R,5R,7S,8R,9R,10R,11S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] 2-methylbutanoate
PubChem CID: 101938465
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,4R,5R,7S,8R,9R,10R,11S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C41H56O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYFDQRSOVITLMP-ITLJJVQQSA-N |
| Fcsp3 | 0.6829268292682927 |
| Logs | -5.233 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.037 |
| Compound Name | [(1R,4R,5R,7S,8R,9R,10R,11S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.377 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 740.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.906010720754718 |
| Inchi | InChI=1S/C41H56O12/c1-12-21(3)37(45)52-31-18-30(51-25(7)43)39(8)20-49-34-35(39)40(31,9)29(17-32(44)47-11)41(10,36(34)53-38(46)22(4)13-2)33-23(5)27(26-14-15-48-19-26)16-28(33)50-24(6)42/h13-15,19,21,27-31,34-36H,12,16-18,20H2,1-11H3/b22-13+/t21?,27-,28+,29-,30-,31+,34-,35?,36-,39-,40+,41-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3C2[C@]1([C@H]([C@]([C@@H]3OC(=O)/C(=C/C)/C)(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients