[(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(2-azanylidenepyrrolidin-1-yl)propylamino]-10,13-dimethyl-7-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-3-yl] hydrogen sulfate

Systemtic Name: [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(2-azanylidenepyrrolidin-1-yl)propylamino]-10,13-dimethyl-7-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptan-3-yl] hydrogen sulfate Openeye Name: [(1R,4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[3-(2-iminopyrrolidin-1-yl)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl] hydrogen sulfate CAS Name: sulfuric acid [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[3-(2-imino-1-pyrrolidinyl)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] ester IUPAC Name: [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[3-(2-iminopyrrolidin-1-yl)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate Traditional Name: sulfuric acid [(1R,4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[3-(2-iminopyrrolidino)propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-isopropyl-pentyl] ester Formula: C34H61N3O5S MolecularWeight: 623.93024

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCN5CCCC5=N)C)O)C)OS(=O)(=O)O

Isomeric SMILES

C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCN5CCCC5=N)C)O)C

InChI

InChI=1S/C34H61N3O5S/c1-22(2)30(42-43(39,40)41)12-9-23(3)26-10-11-27-32-28(14-16-34(26,27)5)33(4)15-13-25(20-24(33)21-29(32)38)36-17-7-19-37-18-6-8-31(37)35/h22-30,32,35-36,38H,6-21H2,1-5H3,(H,39,40,41)/t23-,24-,25+,26-,27+,28+,29-,30-,32+,33+,34-/m1/s1