Compound: Bietaserpine
SMILES: O=C(O[C@H]1[C@H](OC)[C@@H](C(=O)OC)[C@H]2C[C@@H]3c4n(c5cc(OC)ccc5c4CCN3C[C@H]2C1)CCN(CC)CC)c6cc(OC)c(OC)c(c6)OC
InChIKey: WFTSRDISOMSAQC-ZNFOTRSXSA-N
Synonyms: Bietaserpine, 53-18-9, DL 152, DL-152 FREE BASE, S-1210, NSC-369865, 0P5B94FVD5, 1-diethylaminoethylreserpine, DTXSID301018918, DIETHYLAMINORESERPINE, methyl (1R,15S,17R,18R,19S,20S)-3-[2-(diethylamino)ethyl]-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate, Methyl 13-(2-diethylaminoethyl)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyloxy)yohimban-1-carboxylic acid, methyl (1R,15S,17R,18R,19S,20S)-3-(2-(diethylamino)ethyl)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate, RefChem:568321, DTXCID101476932, 200-165-0, Bietaserpina, Bietasperine, Methyl 1-(2-(diethylamino)ethyl)-18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate, 3,4,5-trimethoxybenzoate (ester), Bietaserpinum, Bietaserpine [INN:DCF], Bietaserpinum [INN-Latin], Bietaserpina [INN-Spanish], UNII-0P5B94FVD5, N-Diaethylaminoaethyl-reserpin, Methyl 1-[2-(diethylamino)ethyl]-18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate, 3,4,5-trimethoxybenzoate (ester), 1-(2-(Diethylamino)ethyl)reserpine, EINECS 200-165-0, NSC 369865, N-Diaethylaminoaethyl-reserpin [German], Bietaserpine (prop.INN), BIETASERPINE [MI], L 652, BIETASERPINE [INN], S 1210, BIETASERPINE [MART.], BIETASERPINE [WHO-DD], SCHEMBL309277, orb1698146, CHEMBL3989595, SCHEMBL29404865, CHEBI:125518, WFTSRDISOMSAQC-ZNFOTRSXSA-N, AKOS040750798, DB13575, Reserpine, 1-(2-(diethylamino)ethyl)-, NS00041162, D07167, Q4904688, BRD-K25210139-001-01-3, (1R,15S,17R,18R,19S,20S)-3-[2-(diethylamino)ethyl]-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylic acid methyl ester, 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 1-(2-(diethylamino)ethyl)-18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester), Methyl 1-[2-(diethylamino)ethyl]-11,17alpha-dimethoxy-18beta-[(3,4,5-trimethoxybenzoyl)oxy]-3beta,20alpha-yohimban-16beta-carboxylate, METHYL 13-(2-(DIETHYLAMINO)ETHYL)-1,2,3,4,4A.ALPHA.,5,7,8,13,13B.BETA.,14,14A.ALPHA.-DODECAHYDRO-2.ALPHA.,11-DIMETHOXY-3.BETA.-((3,4,5-TRIMETHOXYBENZOYL)OXY)BENZ(G)INDOLO(2,3-A)QUINOLIZINE-1.BETA.-CARBOXYLATE, Methyl 13-(2-(diethylamino)ethyl)-1,2,3,4,4aalpha,5,7,8,13,13bbeta,14,14aalpha-dodecahydro-2alpha,11-dimethoxy-3beta-((3,4,5-trimethoxybenzoyl)oxy)benz(g)indolo(2,3-a)quinolizine-1beta-carboxylate, Methyl 1alpha,2beta,3alpha,4,4aalpha,5,7,8,13,13bbeta,14,14aalpha-dodecahydro-1-(2-diethylaminoethyl)-2,11-dimethoxy-3beta-(3,4,5-trimethoxybenzoyloxy)-benz(g)indole-(2,3-a)quinolizine-1beta-carboxylate
Theoretical properties:
molecular_formula: C39H53N3O9
molecular_weight: 707.9 g/mol
exact_mass: 707.37818028 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 15
heavy_atom_count: 51
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (1R,15S,17R,18R,19S,20S)-3-[2-(diethylamino)ethyl]-6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylic acid methyl ester is a yohimban alkaloid.
chembl: BIETASERPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bietaserpine (INN), or 1-[2-(diethylamino)ethyl]reserpine, is a derivative of reserpine used as an antihypertensive agent. Like reserpine, bietaserpine is a VMAT inhibitor.