[(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,18-dihydroxy-6,8,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 70696896
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| Compound Synonyms | CHEMBL2062943 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| 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-7,18-dihydroxy-6,8,16-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C32H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTPVKOKRKAJABD-IZJOBOGOSA-N |
| Fcsp3 | 0.78125 |
| Logs | -3.983 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.89 |
| Compound Name | [(1S,2R,3R,4S,5S,6R,7S,8R,9R,13S,16S,17R,18R)-11-ethyl-7,18-dihydroxy-6,8,16-trimethoxy-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 | 571.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 571.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 571.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9888008829268307 |
| Inchi | InChI=1S/C32H45NO8/c1-6-33-15-30(16-37-2)13-12-20(38-3)31-19-14-18-24(41-29(36)17-10-8-7-9-11-17)21(19)32(40-5,28(35)25(18)39-4)22(27(31)33)23(34)26(30)31/h7-11,18-28,34-35H,6,12-16H2,1-5H3/t18-,19+,20-,21+,22-,23-,24-,25+,26+,27?,28-,30-,31-,32+/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)OC)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