Granaxylocarpin E
PubChem CID: 16216669
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| Compound Synonyms | GRANAXYLOCARPIN E, methyl (2R)-2-acetyloxy-2-((1S,2R,5R,6R,10R,11S,12R,13R,14R,15R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo(13.2.1.02,11.05,10.013,17)octadecan-18-yl)acetate, methyl (2R)-2-acetyloxy-2-((1S,2R,5R,6R,10R,11S,12R,13R,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo(13.2.1.02,11.05,10.013,17)octadecan-18-yl)acetate, methyl (2R)-2-acetyloxy-2-[(1S,2R,5R,6R,10R,11S,12R,13R,14R,15R,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate, methyl (2R)-2-acetyloxy-2-[(1S,2R,5R,6R,10R,11S,12R,13R,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate, CHEMBL388296 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (2R)-2-acetyloxy-2-[(1S,2R,5R,6R,10R,11S,12R,13R,14R,15S,17S,18S)-12,14,17-triacetyloxy-6-(furan-3-yl)-11-hydroxy-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadecan-18-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C35H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MODWWVKERCVJOU-QHXFVWPSSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Granaxylocarpin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 688.273 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 688.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 688.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.842592804081635 |
| Inchi | InChI=1S/C35H44O14/c1-16(36)45-25(30(41)43-8)26-32(6)15-34(49-19(4)39)24(28(32)46-17(2)37)29(47-18(3)38)35(42)21(33(26,34)7)9-11-31(5)22(35)13-23(40)48-27(31)20-10-12-44-14-20/h10,12,14,21-22,24-29,42H,9,11,13,15H2,1-8H3/t21-,22-,24-,25-,26+,27+,28-,29-,31-,32+,33-,34+,35-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H]([C@]3([C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@]6([C@@]2(C[C@]1([C@@H]6[C@H](C(=O)OC)OC(=O)C)C)OC(=O)C)C)O)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients