(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-13-hydroxy-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: 101592373
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 98.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | AOULXGJOCGWMQS-IIBBENGESA-N |
| Fcsp3 | 0.76 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-13-hydroxy-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 | 444.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.215 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-13-hydroxy-1,8,12,13,15,15-hexamethyl-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecane-5,18-dione |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.100973800000001 |
| Inchi | InChI=1S/C25H32O7/c1-20(2)15-11-16(26)23(5)14(22(15,4)24(6,28)32-20)7-9-21(3)17(13-8-10-29-12-13)30-19(27)18-25(21,23)31-18/h8,10,12,14-15,17-18,28H,7,9,11H2,1-6H3/t14-,15+,17+,18-,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=COC=C6)C)C(O[C@]4(C)O)(C)C)C |
| Xlogp | 2.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H32O7 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sudachii (Plant) Rel Props:Source_db:cmaup_ingredients