1-(2-aminophenyl)-2-[[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone
PubChem CID: 163020828
Connections displayed (default: 10).
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 1-(2-aminophenyl)-2-[[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C31H44N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNLNPACYBBAULC-KVUDJWBSSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.759 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.692 |
| Compound Name | 1-(2-aminophenyl)-2-[[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.32 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 540.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.359441953846156 |
| Inchi | InChI=1S/C31H44N2O6/c1-5-33-16-29(39-15-22(34)17-8-6-7-9-21(17)32)11-10-25(37-3)31-19-12-18-23(36-2)14-30(35,26(19)27(18)38-4)20(28(31)33)13-24(29)31/h6-9,18-20,23-28,35H,5,10-16,32H2,1-4H3/t18-,19-,20+,23+,24-,25+,26-,27+,28-,29-,30+,31-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)OC)OCC(=O)C7=CC=CC=C7N |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients