[(2S,3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxidanyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

Systemtic Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxidanyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate Openeye Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-16-(1-allylpiperidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate CAS Name: propanoic acid [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-(1-piperidinyl)-16-(1-prop-2-enyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate Traditional Name: propionic acid [(2S,3S,5S,8R,9S,10S,13S,14S,17R)-16-(1-allylpiperidin-1-ium-1-yl)-3-hydroxy-10,13-dimethyl-2-piperidino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester Formula: C35H59N2O3+ MolecularWeight: 555.85456

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C

Isomeric SMILES

CCC(=O)O[C@H]1C(C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C

InChI

InChI=1S/C35H59N2O3/c1-5-19-37(20-11-8-12-21-37)30-23-28-26-14-13-25-22-31(38)29(36-17-9-7-10-18-36)24-35(25,4)27(26)15-16-34(28,3)33(30)40-32(39)6-2/h5,25-31,33,38H,1,6-24H2,2-4H3/q+1/t25-,26+,27-,28-,29-,30?,31-,33-,34-,35-/m0/s1