[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-7-acetyloxy-5,8,14-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: 70696897
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| Compound Synonyms | CHEMBL2062954 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| 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-acetyloxy-5,8,14-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 | -0.1 |
| Molecular Formula | C33H45NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUQVTZNRDNLJJM-PFJJQYQZSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.874 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.372 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-7-acetyloxy-5,8,14-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 | 631.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 631.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 631.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1386244666666685 |
| Inchi | InChI=1S/C33H45NO11/c1-16(35)44-28-27(43-6)31(38)13-18-21(26(31)45-29(37)17-10-8-7-9-11-17)33(28,39)22-23(42-5)24-30(15-40-3)14-34(2)25(22)32(18,24)20(41-4)12-19(30)36/h7-11,18-28,36,38-39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26-,27+,28+,30+,31-,32+,33-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@]2(C[C@@H]3[C@H]([C@H]2OC(=O)C4=CC=CC=C4)[C@]1([C@H]5[C@@H]([C@H]6[C@]37C5N(C[C@@]6([C@@H](C[C@@H]7OC)O)COC)C)OC)O)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