methyl (1S,16S,17S)-3-formyl-16-[(1S)-1-hydroxyethyl]-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4,6,8-tetraene-1-carboxylate
PubChem CID: 156010110
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| Compound Synonyms | CHEMBL4634059 |
|---|---|
| Topological Polar Surface Area | 71.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,16S,17S)-3-formyl-16-[(1S)-1-hydroxyethyl]-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4,6,8-tetraene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRRIMMYRGDDMOA-UUAKLTOTSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -1.903 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.82 |
| Compound Name | methyl (1S,16S,17S)-3-formyl-16-[(1S)-1-hydroxyethyl]-10,12-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2,4,6,8-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1023512666666675 |
| Inchi | InChI=1S/C21H24N2O4/c1-12(25)15-7-13-8-21(20(26)27-2)18(15)22(9-13)11-23-17-6-4-3-5-14(17)16(10-24)19(21)23/h3-6,10,12-13,15,18,25H,7-9,11H2,1-2H3/t12-,13?,15+,18-,21-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC2C[C@@]3([C@H]1N(C2)CN4C3=C(C5=CC=CC=C54)C=O)C(=O)OC)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients