(1R,2R,4S,7R,8S,11R,12R,13S,16R)-13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione
PubChem CID: 101718896
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,7R,8S,11R,12R,13S,16R)-13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NABBIRQIEXBJDL-TUXRQYSISA-N |
| Fcsp3 | 0.8 |
| Logs | -4.468 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.428 |
| Compound Name | (1R,2R,4S,7R,8S,11R,12R,13S,16R)-13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3584364000000013 |
| Inchi | InChI=1S/C25H32O9/c1-20(2)13-10-14(26)23(5)12(22(13,4)24(6,30)34-20)7-8-21(3)16(11-9-15(27)31-18(11)28)32-19(29)17-25(21,23)33-17/h9,12-13,15-17,27,30H,7-8,10H2,1-6H3/t12-,13+,15?,16+,17-,21+,22-,23+,24+,25-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)C(O[C@]4(C)O)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sudachii (Plant) Rel Props:Source_db:cmaup_ingredients