[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-7,14-diacetyloxy-5,8-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: 70690668
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| Compound Synonyms | CHEMBL2062955 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-7,14-diacetyloxy-5,8-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 | 0.5 |
| Molecular Formula | C35H47NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADHAWDBLCWHBER-XGASQEQYSA-N |
| Fcsp3 | 0.7428571428571429 |
| Logs | -3.915 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.628 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-7,14-diacetyloxy-5,8-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 | 673.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 673.31 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 673.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6201872000000024 |
| Inchi | InChI=1S/C35H47NO12/c1-17(37)46-21-13-22(43-5)34-20-14-33(40)28(48-31(39)19-11-9-8-10-12-19)23(20)35(41,30(29(33)45-7)47-18(2)38)24-25(44-6)26(34)32(21,16-42-4)15-36(3)27(24)34/h8-12,20-30,40-41H,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27?,28-,29+,30+,32+,33-,34+,35-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@]23[C@@H]4C[C@]5([C@@H]([C@@H]4[C@@]([C@@H]6C2N(C[C@]1([C@H]3[C@H]6OC)COC)C)([C@H]([C@@H]5OC)OC(=O)C)O)OC(=O)C7=CC=CC=C7)O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients