[(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
PubChem CID: 16736245
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C30H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYXHHIFURZUBKJ-JHTHEGFKSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -3.705 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.576 |
| Compound Name | [(3S,3aR,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5689560829268325 |
| Inchi | InChI=1S/C30H36O11/c1-13-10-18(32)22-14(2)11-19(24-15(3)29(37)41-28(24)23(13)22)39-21(33)9-6-16-4-7-17(8-5-16)38-30-27(36)26(35)25(34)20(12-31)40-30/h4-5,7-8,10,15,19-20,23-28,30-31,34-36H,6,9,11-12H2,1-3H3/t15-,19-,20+,23-,24+,25+,26-,27+,28+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)OC(=O)CCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antidesma Bunius (Plant) Rel Props:Source_db:cmaup_ingredients