[(1S,2R,3R,4S,5R,6S,8R,9R,10R,12S,13R,16S,17S,18R)-11-ethyl-8,16,18-trihydroxy-6,12-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate
PubChem CID: 162996960
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 | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,12S,13R,16S,17S,18R)-11-ethyl-8,16,18-trihydroxy-6,12-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C32H45NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUGVPMDSXOGQHN-NRBKXCDDSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.048 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.708 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,12S,13R,16S,17S,18R)-11-ethyl-8,16,18-trihydroxy-6,12-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 587.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 587.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 587.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.497916285714289 |
| Inchi | InChI=1S/C32H45NO9/c1-7-33-27-23-24(35)26-30(2,29(33)41-6)11-10-21(34)32(26,27)17-13-16-20(40-5)14-31(23,37)22(17)25(16)42-28(36)15-8-9-18(38-3)19(12-15)39-4/h8-9,12,16-17,20-27,29,34-35,37H,7,10-11,13-14H2,1-6H3/t16-,17-,20+,21+,22-,23+,24+,25+,26-,27-,29+,30-,31-,32+/m1/s1 |
| Smiles | CCN1[C@@H]2[C@@H]3[C@@H]([C@H]4[C@@]2([C@H](CC[C@]4([C@@H]1OC)C)O)[C@@H]5C[C@@H]6[C@H](C[C@]3([C@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Hemsleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients