(1S,2R,4aR,7R,8aS)-1-[2-acetyloxy-2-(furan-3-yl)ethyl]-2,7-dihydroxy-5-methoxycarbonyl-1,4a-dimethyl-8,8a-dihydro-7H-naphthalene-2-carboxylic acid
PubChem CID: 145959190
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4162152 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4aR,7R,8aS)-1-[2-acetyloxy-2-(furan-3-yl)ethyl]-2,7-dihydroxy-5-methoxycarbonyl-1,4a-dimethyl-8,8a-dihydro-7H-naphthalene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C23H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQUUPEXNLADOCT-AQHFRLKISA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.266 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.999 |
| Compound Name | (1S,2R,4aR,7R,8aS)-1-[2-acetyloxy-2-(furan-3-yl)ethyl]-2,7-dihydroxy-5-methoxycarbonyl-1,4a-dimethyl-8,8a-dihydro-7H-naphthalene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2287266000000012 |
| Inchi | InChI=1S/C23H28O9/c1-13(24)32-17(14-5-8-31-12-14)11-22(3)18-10-15(25)9-16(19(26)30-4)21(18,2)6-7-23(22,29)20(27)28/h5-9,12,15,17-18,25,29H,10-11H2,1-4H3,(H,27,28)/t15-,17?,18-,21-,22-,23-/m0/s1 |
| Smiles | CC(=O)OC(C[C@]1([C@H]2C[C@H](C=C([C@@]2(C=C[C@@]1(C(=O)O)O)C)C(=O)OC)O)C)C3=COC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients