[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-4-acetyloxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 101235456
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| 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)-4-acetyloxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C36H49NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEEMTDQCJBQOPP-TXYMQOQBSA-N |
| Fcsp3 | 0.7222222222222222 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-4-acetyloxy-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 639.341 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 639.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 639.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.831094939130437 |
| Inchi | InChI=1S/C36H49NO9/c1-7-37-18-34(19-41-3)25(39)16-26(43-5)36-23-15-22-24(42-4)17-35(28(23)30(22)45-20(2)38,29(33(36)37)31(44-6)32(34)36)46-27(40)14-13-21-11-9-8-10-12-21/h8-14,22-26,28-33,39H,7,15-19H2,1-6H3/b14-13+/t22-,23-,24+,25-,26+,28-,29+,30+,31+,32-,33-,34+,35-,36+/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)C)OC)OC(=O)/C=C/C7=CC=CC=C7)OC)OC)O)COC |
| Defined Bond Stereocenter Count | 1.0 |
- 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