[(1R,2S,3S,4R,5R,6S,7S,8S,9R,10S,13R,14R,16S,17R,18R)-8-benzoyloxy-11-ethyl-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 155540669
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| Compound Synonyms | CHEMBL4483700 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,10S,13R,14R,16S,17R,18R)-8-benzoyloxy-11-ethyl-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C39H49NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXNRGRLICCNGTO-LKMFZYMESA-N |
| Fcsp3 | 0.6410256410256411 |
| Logs | -3.941 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.073 |
| Compound Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,10S,13R,14R,16S,17R,18R)-8-benzoyloxy-11-ethyl-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 723.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 723.325 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 723.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.260828430769234 |
| Inchi | InChI=1S/C39H49NO12/c1-6-40-19-35(20-47-2)23(41)17-24(48-3)38-27(35)26(49-4)25(29(38)40)39(52-34(44)22-15-11-8-12-16-22)28-31(51-33(43)21-13-9-7-10-14-21)36(45,18-37(28,38)46)32(50-5)30(39)42/h7-16,23-32,41-42,45-46H,6,17-20H2,1-5H3/t23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,35+,36-,37+,38-,39+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C8=CC=CC=C8)OC)OC)O)COC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients