(1S,2R,4'S,5R,6S,7R,10R,11R,14R)-4'-hydroxy-11-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione
PubChem CID: 162998418
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4'S,5R,6S,7R,10R,11R,14R)-4'-hydroxy-11-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNHQKMSKORXBRT-KDQLAJLGSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.256 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.285 |
| Compound Name | (1S,2R,4'S,5R,6S,7R,10R,11R,14R)-4'-hydroxy-11-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6013922000000025 |
| Inchi | InChI=1S/C26H32O11/c1-22(2,33)13-8-14(27)24(4)12(25(13)10-34-16(29)9-15(25)28)5-6-23(3)18(11-7-17(30)35-20(11)31)36-21(32)19-26(23,24)37-19/h7,12-13,15,17-19,28,30,33H,5-6,8-10H2,1-4H3/t12-,13-,15-,17+,18-,19-,23+,24-,25-,26-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@]([C@]14[C@@H](O4)C(=O)O[C@H]2C5=C[C@@H](OC5=O)O)(C(=O)C[C@H]([C@]36COC(=O)C[C@@H]6O)C(C)(C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients