[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-butoxy-11-ethyl-5,7,14-trihydroxy-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: 155556459
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| Compound Synonyms | CHEMBL4554974 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | UOTNLUDBJYFINW-AOGBQMGBSA-N |
| Fcsp3 | 0.8055555555555556 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-butoxy-11-ethyl-5,7,14-trihydroxy-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 | 659.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 659.367 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 659.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-butoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.1060334851063836 |
| Inchi | InChI=1S/C36H53NO10/c1-7-9-15-46-36-24-21(17-34(41,31(45-6)29(36)39)30(24)47-32(40)20-13-11-10-12-14-20)35-23(43-4)16-22(38)33(19-42-3)18-37(8-2)28(35)25(36)26(44-5)27(33)35/h10-14,21-31,38-39,41H,7-9,15-19H2,1-6H3/t21-,22-,23+,24-,25+,26+,27-,28+,29+,30-,31+,33+,34-,35+,36-/m1/s1 |
| Smiles | CCCCO[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@@H]6N(C7)CC)OC)COC)O)OC |
| Xlogp | 1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H53NO10 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients