Xyloccensin P
PubChem CID: 46878774
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| Compound Synonyms | Xyloccensin P, CHEMBL1075722 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| 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,15S,16R,18S,19S,20R,22S)-15,22-diacetyloxy-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 | 0.2 |
| Is Pains | False |
| Molecular Formula | C35H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFLIESFIYQDBCP-LIFKDJGQSA-N |
| Fcsp3 | 0.7428571428571429 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Xyloccensin P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.247 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 718.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 718.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.809320019607846 |
| Inchi | InChI=1S/C35H42O16/c1-16(36)45-21(24(40)43-8)22-27(4)15-32(42)29(22,6)33-11-10-28(5)23(19-9-12-44-14-19)47-20(39)13-31(28,41)35(33)26(49-30(7,50-33)51-35)34(32,48-18(3)38)25(27)46-17(2)37/h9,12,14,21-23,25-26,41-42H,10-11,13,15H2,1-8H3/t21-,22+,23+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@@H]4[C@@]56[C@@]([C@@]3([C@H]2[C@H](C(=O)OC)OC(=O)C)C)(CC[C@@]7([C@]5(CC(=O)O[C@H]7C8=COC=C8)O)C)O[C@](O4)(O6)C)OC(=O)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients