2Beta-Hydroxyarisanlactone C
PubChem CID: 46872939
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| Compound Synonyms | 2Beta-Hydroxyarisanlactone C, (1R,2S,3S,6R,7R,10S,13R,15S,16S,17R,18R)-2,6,15-trihydroxy-17-((1S,2S)-1-hydroxy-1-((2S,4R)-4-methyl-5-oxooxolan-2-yl)propan-2-yl)-9,9,18-trimethyl-4,8,21-trioxahexacyclo(13.5.1.01,13.03,7.03,10.016,18)henicosane-5,14-dione, (1R,2S,3S,6R,7R,10S,13R,15S,16S,17R,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione, CHEMBL1171984 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,2S,3S,6R,7R,10S,13R,15S,16S,17R,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C29H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLEMQBRGGMFRMI-PMAKBTIZSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -5.543 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.472 |
| Compound Name | 2Beta-Hydroxyarisanlactone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 564.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.382093600000002 |
| Inchi | InChI=1S/C29H40O11/c1-11-10-14(37-22(11)33)17(30)12(2)16-19-26(16,5)8-9-27-13(20(32)29(19,36)40-27)6-7-15-25(3,4)38-21-18(31)23(34)39-28(15,21)24(27)35/h11-19,21,24,30-31,35-36H,6-10H2,1-5H3/t11-,12+,13+,14+,15+,16-,17+,18-,19+,21-,24+,26-,27-,28-,29+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H](CC[C@@H]6[C@]7([C@H]4O)[C@@H]([C@H](C(=O)O7)O)OC6(C)C)C(=O)[C@]3(O5)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients