[(1R,2S,3S,4R,5R,6S,7S,8S,9R,10S,13R,14R,16S,17R,18R)-8-benzoyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 155563310
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| Compound Synonyms | CHEMBL4573133 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| 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-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C38H47NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJTFJELPBFUYOV-NQVRDYSFSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.91 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.796 |
| Compound Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,10S,13R,14R,16S,17R,18R)-8-benzoyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 709.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 709.31 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 709.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0101094470588245 |
| Inchi | InChI=1S/C38H47NO12/c1-39-18-34(19-46-2)22(40)16-23(47-3)37-26(34)25(48-4)24(28(37)39)38(51-33(43)21-14-10-7-11-15-21)27-30(50-32(42)20-12-8-6-9-13-20)35(44,17-36(27,37)45)31(49-5)29(38)41/h6-15,22-31,40-41,44-45H,16-19H2,1-5H3/t22-,23+,24+,25+,26-,27+,28+,29+,30-,31+,34+,35-,36+,37-,38+/m1/s1 |
| Smiles | CN1C[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