[(1S,2R,3R,4S,5S,6R,7S,8S,9S,13S,16S,17R)-11-ethyl-7,8-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 70684346
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| Compound Synonyms | CHEMBL2062946 |
|---|---|
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,6R,7S,8S,9S,13S,16S,17R)-11-ethyl-7,8-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C31H43NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAFSJLKELSZOPS-PHYUYTLLSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -3.118 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.273 |
| Compound Name | [(1S,2R,3R,4S,5S,6R,7S,8S,9S,13S,16S,17R)-11-ethyl-7,8-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 541.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 541.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 541.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.151393153846156 |
| Inchi | InChI=1S/C31H43NO7/c1-5-32-15-29(16-36-2)12-11-22(37-3)30-19-13-18-24(39-28(34)17-9-7-6-8-10-17)23(19)31(35,27(33)25(18)38-4)20(26(30)32)14-21(29)30/h6-10,18-27,33,35H,5,11-16H2,1-4H3/t18-,19+,20-,21+,22-,23+,24-,25+,26?,27-,29-,30+,31-/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6OC(=O)C7=CC=CC=C7)[C@H]([C@@H]5O)OC)O)OC)COC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients