[(2R,3S,4S,5R,6S)-6-[[(3aS,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2,4-dioxo-3a,6,7,8a,9,9a-hexahydroazuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 163044616
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(3aS,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2,4-dioxo-3a,6,7,8a,9,9a-hexahydroazuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C23H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLTCOJRPOUIKMB-YQFVMWFNSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -2.923 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.556 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(3aS,8R,8aR,9aR)-5,8-dimethyl-1-methylidene-2,4-dioxo-3a,6,7,8a,9,9a-hexahydroazuleno[6,7-b]furan-8-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.055694600000001 |
| Inchi | InChI=1S/C23H30O10/c1-9-12-5-6-23(4,14(12)7-13-10(2)21(29)32-20(13)16(9)25)33-22-19(28)18(27)17(26)15(31-22)8-30-11(3)24/h13-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t13-,14-,15-,17-,18+,19-,20+,22+,23-/m1/s1 |
| Smiles | CC1=C2CC[C@@]([C@@H]2C[C@H]3[C@@H](C1=O)OC(=O)C3=C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleyera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients