[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 70692813
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| Compound Synonyms | CHEMBL2062949 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| 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 | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C33H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOGWOUPRWJWDGB-OKPMZNPGSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.37 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.835 |
| Compound Name | [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,8,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 583.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 583.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 583.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.991390685714287 |
| Inchi | InChI=1S/C33H45NO8/c1-5-34-16-31(17-39-2)14-13-21(35)32-20-15-19-25(42-22(36)12-11-18-9-7-6-8-10-18)23(20)33(38,30(37)26(19)40-3)24(29(32)34)27(41-4)28(31)32/h6-12,19-21,23-30,35,37-38H,5,13-17H2,1-4H3/b12-11+/t19-,20+,21-,23+,24-,25-,26+,27-,28+,29?,30-,31-,32-,33+/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6OC(=O)/C=C/C7=CC=CC=C7)[C@H]([C@@H]5O)OC)O)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients