[(1S,2R,4R,5R,6S,8R,9R,10S,11R,13R,14R,15S,18R,19R,20S)-4,19,20-triacetyloxy-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.19,11.01,13.02,10.05,9]henicosan-15-yl] 2-methylbutanoate
PubChem CID: 101562405
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,4R,5R,6S,8R,9R,10S,11R,13R,14R,15S,18R,19R,20S)-4,19,20-triacetyloxy-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.19,11.01,13.02,10.05,9]henicosan-15-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C37H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEJRZXSOQCUTTA-WVIGIDJZSA-N |
| Fcsp3 | 0.7567567567567568 |
| Logs | -4.123 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.962 |
| Compound Name | [(1S,2R,4R,5R,6S,8R,9R,10S,11R,13R,14R,15S,18R,19R,20S)-4,19,20-triacetyloxy-6-(furan-3-yl)-8,18-dihydroxy-5,10,14-trimethyl-3-oxo-16,21-dioxahexacyclo[12.3.3.19,11.01,13.02,10.05,9]henicosan-15-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.048066419607845 |
| Inchi | InChI=1S/C37H48O14/c1-9-16(2)31(44)50-32-33(6)22-13-24-35(8)27(36(22,15-46-32)28(43)26(47-17(3)38)30(33)49-19(5)40)25(42)29(48-18(4)39)34(7)21(20-10-11-45-14-20)12-23(41)37(34,35)51-24/h10-11,14,16,21-24,26-30,32,41,43H,9,12-13,15H2,1-8H3/t16?,21-,22-,23+,24+,26+,27-,28-,29-,30+,32-,33+,34+,35+,36-,37-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@@H]4[C@@]5([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@@H]([C@@]6([C@@]5(O4)[C@@H](C[C@H]6C7=COC=C7)O)C)OC(=O)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients