Aoibaclyin
PubChem CID: 6325478
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| Compound Synonyms | Aoibaclyin, (1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione, (1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-16-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5-oxapentacyclo(11.8.0.02,10.04,9.014,19)henicosa-15,19-diene-12,17-dione, 415711-07-8 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2S,4R,6R,8S,9R,10R,13R,14R)-8-hydroxy-2,8,10,13,18,18-hexamethyl-6-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-15,19-diene-12,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C36H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJHZIBPAZLJXHU-DJJXZBOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.178 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.167 |
| Compound Name | Aoibaclyin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 644.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2306724 |
| Inchi | InChI=1S/C36H52O10/c1-17(2)11-18-13-35(7,43)29-22(44-18)14-33(5)24-10-9-19-20(36(24,8)25(38)15-34(29,33)6)12-21(30(42)32(19,3)4)45-31-28(41)27(40)26(39)23(16-37)46-31/h9,11-12,18,20,22-24,26-29,31,37,39-41,43H,10,13-16H2,1-8H3/t18-,20+,22+,23+,24-,26+,27-,28+,29-,31+,33-,34+,35-,36-/m0/s1 |
| Smiles | CC(=C[C@H]1C[C@]([C@H]2[C@H](O1)C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)(C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gymnopetalum Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients