[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-14-acetyloxy-2,5,7-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 70688606
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2062956 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-14-acetyloxy-2,5,7-trihydroxy-6,8,16,18-tetramethoxy-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 | -0.6 |
| Molecular Formula | C34H47NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRLHLZVRBKQPEB-UHBPHNCFSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.808 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.249 |
| Compound Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-14-acetyloxy-2,5,7-trihydroxy-6,8,16,18-tetramethoxy-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 | 661.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 661.31 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 661.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.926987085106385 |
| Inchi | InChI=1S/C34H47NO12/c1-17(36)46-19-13-20(42-4)33-23-22(43-5)21(25(33)35(2)15-30(19,23)16-41-3)34(45-7)24-27(47-29(38)18-11-9-8-10-12-18)31(39,14-32(24,33)40)28(44-6)26(34)37/h8-12,19-28,37,39-40H,13-16H2,1-7H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]23[C@H]4[C@@]1(CN(C2[C@H]([C@@H]4OC)[C@@]5([C@@H]6[C@]3(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)C)COC)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