[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-12-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 70688592
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2062834 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-12-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C34H45NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKWHJPLKCYJCQN-JSTMBQNISA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -3.904 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.615 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-12-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 643.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 643.299 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 643.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4473477391304352 |
| Inchi | InChI=1S/C34H45NO11/c1-7-35-25-22-23(43-5)24-31(16-41-3,30(35)39)14-13-20(42-4)33(24,25)19-15-32(40)27(45-29(38)18-11-9-8-10-12-18)21(19)34(22,46-17(2)36)26(37)28(32)44-6/h8-12,19-28,37,40H,7,13-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,31+,32-,33+,34-/m1/s1 |
| Smiles | CCN1C2[C@@H]3[C@@H]([C@H]4[C@@]2([C@H](CC[C@]4(C1=O)COC)OC)[C@@H]5C[C@]6([C@@H]([C@@H]5[C@@]3([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)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