[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
PubChem CID: 101494931
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C35H51NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKMWQDYDSIXWDE-GLNVDEGWSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.501 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.403 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 629.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 629.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 629.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.695670866666667 |
| Inchi | InChI=1S/C35H51NO9/c1-8-36-17-33(18-39-3)24(37)15-25(42-6)35-22-14-21-23(41-5)16-34(44-9-2,27(31(35)36)29(43-7)30(33)35)26(22)28(21)45-32(38)19-10-12-20(40-4)13-11-19/h10-13,21-31,37H,8-9,14-18H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28+,29+,30-,31-,33+,34-,35+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)OC)OCC)OC)OC)O)COC |
| Nring | 5.0 |
| 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