[(1R,2S,3S,4R,5S,6S,8S,9R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,14-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: 70684335
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2062829 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2S,3S,4R,5S,6S,8S,9R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,14-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 | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C34H47NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGZHYEVMXJQEBH-WTNDOFPASA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.695 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.281 |
| Compound Name | [(1R,2S,3S,4R,5S,6S,8S,9R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,14-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 | 645.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 645.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3338469391304355 |
| Inchi | InChI=1S/C34H47NO11/c1-7-35-16-30(17-41-3)20(37)13-21(42-4)34-25(30)24(44-6)23(27(34)35)32(46-18(2)36)14-22(43-5)31(39)15-33(34,40)26(32)28(31)45-29(38)19-11-9-8-10-12-19/h8-12,20-28,37,39-40H,7,13-17H2,1-6H3/t20-,21+,22+,23+,24+,25-,26-,27?,28-,30+,31+,32+,33+,34-/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@]4([C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)O)OC)OC(=O)C)OC)OC)O)COC |
| 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