Xyloccensin O
PubChem CID: 46878773
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| Compound Synonyms | Xyloccensin O, Methyl (2S)-2-(acetyloxy)-2-((1R,3R,4R,5S,10S,12R,14S,15S,16R,18S,19R,20S,22S)-3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo(10.8.1.1,.0,.0,.0,.0,)docos-8-en-19-yl)acetic acid, Methyl (2S)-2-(acetyloxy)-2-[(1R,3R,4R,5S,10S,12R,14S,15S,16R,18S,19R,20S,22S)-3,22-bis(acetyloxy)-5-(furan-3-yl)-16-hydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docos-8-en-19-yl]acetic acid, CHEMBL1075721, 713500-19-7 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (2R)-2-acetyloxy-2-[(1S,4S,5S,9S,10S,12S,14R,15R,16S,18S,19S,20R,22R)-22-acetyloxy-5-(furan-3-yl)-9,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docosan-19-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C33H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBDYALFIIPWVAN-COSCWVHUSA-N |
| Fcsp3 | 0.7575757575757576 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Xyloccensin O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.242 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 660.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 660.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8900712042553205 |
| Inchi | InChI=1S/C33H40O14/c1-15(34)42-20(25(37)40-7)21-26(3)14-30(38)19(23(26)43-16(2)35)24-33-31(39)12-18(36)44-22(17-8-11-41-13-17)27(31,4)9-10-32(33,28(21,30)5)46-29(6,45-24)47-33/h8,11,13,19-24,38-39H,9-10,12,14H2,1-7H3/t19-,20-,21+,22+,23-,24-,26+,27+,28-,29+,30+,31+,32+,33+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@H]3[C@@]45[C@](CC[C@@]6([C@]4(CC(=O)O[C@H]6C7=COC=C7)O)C)([C@]8([C@@]2(C[C@]1([C@@H]8[C@H](C(=O)OC)OC(=O)C)C)O)C)O[C@](O3)(O5)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients