[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13S,16S,17R,18R)-8-benzoyloxy-5,7-dihydroxy-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: 155549246
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| Compound Synonyms | CHEMBL4537935 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13S,16S,17R,18R)-8-benzoyloxy-5,7-dihydroxy-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 | 2.5 |
| Molecular Formula | C38H47NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVVAPXNAEZCPPV-DNVHJLKDSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.148 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.965 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13S,16S,17R,18R)-8-benzoyloxy-5,7-dihydroxy-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 | 677.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 677.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 677.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.09772868979592 |
| Inchi | InChI=1S/C38H47NO10/c1-39-19-35(20-44-2)17-16-24(45-3)37-23-18-36(43)31(48-33(41)21-12-8-6-9-13-21)25(23)38(30(40)32(36)47-5,26(29(37)39)27(46-4)28(35)37)49-34(42)22-14-10-7-11-15-22/h6-15,23-32,40,43H,16-20H2,1-5H3/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32+,35+,36-,37+,38-/m1/s1 |
| Smiles | CN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C8=CC=CC=C8)OC)OC)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