This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Speciogynine

PubChem CID: 15560577

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Speciogynine, (+)-Speciogynine, 4697-67-0, BB185OF16A, UNII-BB185OF16A, methyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate, CHEMBL4859858, 17,18-Secoyohimban-16-carboxylic acid, 16,17-didehydro-9,17-dimethoxy-, methyl ester, (E)-, Indolo(2,3-a)quinolizine-2-acetic acid, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-8-methoxy-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3R,12bS)-, (16E)-16,17-Didehydro-9,17-dimethoxycorynan-16-carboxylic acid methyl ester, INDOLO(2,3-A)QUINOLIZINE-2-ACETIC ACID, 3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-8-METHOXY-.ALPHA.-(METHOXYMETHYLENE)-, METHYL ESTER, (.ALPHA.E,2S,3R,12BS)-, methyl (E)-2-((2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo(2,3-a)quinolizin-2-yl)-3-methoxyprop-2-enoate, SCHEMBL15979410, DTXSID901318037, EAA69767, BDBM50566316, NCGC00488796-01
Topological Polar Surface Area 63.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 624.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name methyl (E)-2-[(2S,3R,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
Prediction Hob 1.0
Xlogp 3.4
Molecular Formula C23H30N2O4
Prediction Swissadme 1.0
Inchi Key LELBFTMXCIIKKX-CYSPOEIOSA-N
Fcsp3 0.5217391304347826
Logs -4.137
Rotatable Bond Count 6.0
Logd 3.699
Compound Name Speciogynine
Prediction Hob Swissadme 1.0
Exact Mass 398.221
Formal Charge 0.0
Monoisotopic Mass 398.221
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 398.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Esol -4.292673772413795
Inchi InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16-,19-/m0/s1
Smiles CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC
Nring 4.0
Defined Bond Stereocenter Count 1.0