6-azanyl-2-[[(10S,13R)-3-(carboxymethylamino)-17-[(2R)-5-[[3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentan-2-yl]-10,13-dimethyl-12-[(2-oxidanyl-2-oxidanylidene-1-phenyl-ethyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]amino]hexanoic acid

Systemtic Name: 6-azanyl-2-[[(10S,13R)-3-(carboxymethylamino)-17-[(2R)-5-[[3-(1H-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentan-2-yl]-10,13-dimethyl-12-[(2-oxidanyl-2-oxidanylidene-1-phenyl-ethyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]amino]hexanoic acid Openeye Name: 6-amino-2-[[(10S,13R)-3-(carboxymethylamino)-17-[(1R)-4-[[2-hydroxy-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-4-oxo-butyl]-12-[(2-hydroxy-2-oxo-1-phenyl-ethyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]amino]hexanoic acid CAS Name: 6-amino-2-[[(10S,13R)-3-(carboxymethylamino)-17-[(2R)-5-[[1-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-12-[(2-hydroxy-2-oxo-1-phenylethyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]amino]hexanoic acid IUPAC Name: 6-amino-2-[[(10S,13R)-3-(carboxymethylamino)-17-[(2R)-5-[[1-hydroxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-12-[(2-hydroxy-2-oxo-1-phenylethyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]amino]hexanoic acid Traditional Name: 6-amino-2-[[(10S,13R)-3-(carboxymethylamino)-17-[(1R)-4-[[2-hydroxy-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-4-keto-1-methyl-butyl]-12-[(2-hydroxy-2-keto-1-phenyl-ethyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]amino]hexanoic acid Formula: C51H72N6O9 MolecularWeight: 913.15218

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)NCC(=O)O)C)NC(CCCCN)C(=O)O)NC(C7=CC=CC=C7)C(=O)O)C

Isomeric SMILES

C[C@H](CCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)C3CCC4[C@@]3(C(CC5C4C(CC6[C@@]5(CCC(C6)NCC(=O)O)C)NC(CCCCN)C(=O)O)NC(C7=CC=CC=C7)C(=O)O)C

InChI

InChI=1S/C51H72N6O9/c1-29(16-19-43(58)56-41(48(63)64)23-31-27-54-38-14-8-7-13-34(31)38)35-17-18-36-45-37(26-42(51(35,36)3)57-46(49(65)66)30-11-5-4-6-12-30)50(2)21-20-33(53-28-44(59)60)24-32(50)25-40(45)55-39(47(61)62)15-9-10-22-52/h4-8,11-14,27,29,32-33,35-37,39-42,45-46,53-55,57H,9-10,15-26,28,52H2,1-3H3,(H,56,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t29-,32?,33?,35?,36?,37?,39?,40?,41?,42?,45?,46?,50+,51-/m1/s1