Xylocarpin J
PubChem CID: 70697792
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Xylocarpin J, CHEBI:66337, (4R,4aR,6aR,6bS,7S,9S,10aS,11aS,11bR)-4-(furan-3-yl)-10a-hydroxy-7-(2-methoxy-2-oxoethyl)-4a,6b,8,8-tetramethyl-2-oxododecahydro-2H,4H-10,11a-methano[1]benzofuro[2,3-f]isochromen-9-yl (2E)-2-methylbut-2-enoate, (4R,4aR,6aR,6bS,7S,9S,10aS,11aS,11bR)-4-(furan-3-yl)-10a-hydroxy-7-(2-methoxy-2-oxoethyl)-4a,6b,8,8-tetramethyl-2-oxododecahydro-2H,4H-10,11a-methano(1)benzofuro(2,3-f)isochromen-9-yl (2E)-2-methylbut-2-enoate, Q27134885, 1142811-08-2 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,6R,7R,10R,11S,12S,14S,16S)-6-(furan-3-yl)-16-hydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadecan-14-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C32H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCBIVWOLAJXDRK-JFEOFFBYSA-N |
| Fcsp3 | 0.71875 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Xylocarpin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.283 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 570.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.602053702439026 |
| Inchi | InChI=1S/C32H42O9/c1-8-17(2)27(35)40-26-19-15-31-20(30(6,32(19,36)41-31)21(28(26,3)4)13-23(33)37-7)9-11-29(5)22(31)14-24(34)39-25(29)18-10-12-38-16-18/h8,10,12,16,19-22,25-26,36H,9,11,13-15H2,1-7H3/b17-8+/t19?,20-,21+,22-,25+,26+,29-,30-,31-,32+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C2C[C@@]34[C@H](CC[C@@]5([C@H]3CC(=O)O[C@H]5C6=COC=C6)C)[C@@]([C@]2(O4)O)([C@H](C1(C)C)CC(=O)OC)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients