[(1R,2R,3S,4S,5R,6S,8S,9S,10R,13S,16R,17S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
PubChem CID: 162830908
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,3S,4S,5R,6S,8S,9S,10R,13S,16R,17S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C32H44N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPJJEBWSRBGFIH-RFLVLECHSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.629 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.531 |
| Compound Name | [(1R,2R,3S,4S,5R,6S,8S,9S,10R,13S,16R,17S)-11-ethyl-2,3,8-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.305 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.46720121395349 |
| Inchi | InChI=1S/C32H44N2O9/c1-6-34-16-28(43-27(36)18-9-7-8-10-21(18)33-17(2)35)12-11-24(41-4)31-23(28)13-20(25(31)34)29(37)15-22(40-3)19-14-30(31,38)32(29,39)26(19)42-5/h7-10,19-20,22-26,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24-,25-,26+,28-,29+,30-,31+,32+/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@@]4([C@@]5([C@H]6OC)O)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Leucostomum (Plant) Rel Props:Source_db:cmaup_ingredients