(3aR,4S,6R,11bR)-4-ethyl-3-(2-hydroxyethyl)-9-methoxy-6-methoxycarbonyl-2,3a,5,6-tetrahydro-1H-pyrrolo[2,3-d]carbazole-4-carboxylic acid
PubChem CID: 90680619
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| Compound Synonyms | CHEMBL3286758 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4S,6R,11bR)-4-ethyl-3-(2-hydroxyethyl)-9-methoxy-6-methoxycarbonyl-2,3a,5,6-tetrahydro-1H-pyrrolo[2,3-d]carbazole-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C22H28N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWNNXAIXHLLZGA-DRYCXKJXSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.744 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.021 |
| Compound Name | (3aR,4S,6R,11bR)-4-ethyl-3-(2-hydroxyethyl)-9-methoxy-6-methoxycarbonyl-2,3a,5,6-tetrahydro-1H-pyrrolo[2,3-d]carbazole-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.195 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4025388000000003 |
| Inchi | InChI=1S/C22H28N2O6/c1-4-21(20(27)28)12-14(18(26)30-3)17-22(7-8-24(9-10-25)19(21)22)15-6-5-13(29-2)11-16(15)23-17/h5-6,11,14,19,25H,4,7-10,12H2,1-3H3,(H,27,28)/t14-,19+,21+,22+/m1/s1 |
| Smiles | CC[C@@]1(C[C@H](C2=NC3=C([C@]24[C@H]1N(CC4)CCO)C=CC(=C3)OC)C(=O)OC)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients