[(2R,3R,5S,6S,8S,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 5316477
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,5S,6S,8S,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C29H39NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HPXCSFGRIIAHER-QJAANGICSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -4.042 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.195 |
| Compound Name | [(2R,3R,5S,6S,8S,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 497.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 497.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 497.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.152051733333335 |
| Inchi | InChI=1S/C29H39NO6/c1-4-30-15-17-10-11-21(34-2)29-18(17)12-19(24(29)30)27(32)14-22(35-3)28(33)13-20(29)23(27)25(28)36-26(31)16-8-6-5-7-9-16/h5-9,17-25,32-33H,4,10-15H2,1-3H3/t17?,18-,19?,20-,21?,22+,23-,24?,25?,27+,28+,29?/m1/s1 |
| Smiles | CCN1CC2CCC(C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5C6OC(=O)C7=CC=CC=C7)O)OC)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