[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-benzoyloxy-5,7,14-trihydroxy-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: 155520103
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| Compound Synonyms | CHEMBL4524237 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-benzoyloxy-5,7,14-trihydroxy-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 | 1.6 |
| Molecular Formula | C38H47NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKNAFVNSRLXKCG-WPTIFLNHSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.017 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.459 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-benzoyloxy-5,7,14-trihydroxy-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 | 693.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 693.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 693.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.582198000000002 |
| Inchi | InChI=1S/C38H47NO11/c1-39-18-35(19-45-2)23(40)16-24(46-3)37-22-17-36(44)31(49-33(42)20-12-8-6-9-13-20)25(22)38(30(41)32(36)48-5,26(29(37)39)27(47-4)28(35)37)50-34(43)21-14-10-7-11-15-21/h6-15,22-32,40-41,44H,16-19H2,1-5H3/t22-,23-,24+,25-,26+,27+,28-,29+,30+,31-,32+,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@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)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