[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17S)-11-ethyl-8,9-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
PubChem CID: 101611195
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17S)-11-ethyl-8,9-dihydroxy-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 | 1.6 |
| Molecular Formula | C32H44N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUTCZQISWNZQOW-ZYYSWALGSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.951 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.197 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17S)-11-ethyl-8,9-dihydroxy-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 | 584.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.31 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.031965885714287 |
| Inchi | InChI=1S/C32H44N2O8/c1-6-34-16-29(42-27(36)18-9-7-8-10-21(18)33-17(2)35)12-11-24(40-4)32-20-13-19-22(39-3)14-30(37,25(20)26(19)41-5)31(38,28(32)34)15-23(29)32/h7-10,19-20,22-26,28,37-38H,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@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)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 Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients