Finaconitine
PubChem CID: 441733
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| Compound Synonyms | Finaconitine, 81161-27-5, DTXSID70331616, C08684, [(1R,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate, N-(2-((((1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)ethanimidate, N-[2-({[(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidate, CHEBI:5061, DTXCID70282710, Q27106635 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C33H46N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUJWSEFNAUXHTB-PEOOALOTSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.918 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.337 |
| Compound Name | Finaconitine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.315 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0536236666666676 |
| Inchi | InChI=1S/C33H46N2O10/c1-6-35-16-28(17-45-26(37)19-9-7-8-10-21(19)34-18(2)36)12-11-24(43-4)32-23(28)15-29(38,27(32)35)30(39)14-22(42-3)20-13-31(32,40)33(30,41)25(20)44-5/h7-10,20,22-25,27,38-41H,6,11-17H2,1-5H3,(H,34,36)/t20-,22+,23-,24+,25+,27?,28+,29-,30+,31-,32+,33+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients