[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-7,18-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: 70688604
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| Compound Synonyms | CHEMBL2062945 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| 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)-8-ethoxy-11-ethyl-7,18-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 | 2.1 |
| Molecular Formula | C33H47NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXMJSVFUJOETSW-ZTCPFQIASA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -4.058 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.074 |
| Compound Name | [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-7,18-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 | 585.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 585.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 585.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.240289885714287 |
| Inchi | InChI=1S/C33H47NO8/c1-6-34-16-31(17-38-3)14-13-21(39-4)32-20-15-19-25(42-30(37)18-11-9-8-10-12-18)22(20)33(41-7-2,29(36)26(19)40-5)23(28(32)34)24(35)27(31)32/h8-12,19-29,35-36H,6-7,13-17H2,1-5H3/t19-,20+,21-,22+,23-,24-,25-,26+,27+,28?,29-,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)C7=CC=CC=C7)[C@H]([C@@H]5O)OC)OCC)O)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients