(phenylmethyl) (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-[[(2S,8S)-2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylmethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylsulfanyl]ethanoylamino]ethanoylamino]propanoyl]amino]-3-phenylmethoxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoate hexafluorophosphate

Systemtic Name: (phenylmethyl) (2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[2-[[(2S,8S)-2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylmethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylsulfanyl]ethanoylamino]ethanoylamino]propanoyl]amino]-3-phenylmethoxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxidanylidene-butanoyl]amino]-3-phenyl-propanoate hexafluorophosphate Openeye Name: benzyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-3-benzyloxy-2-[[(2S)-2-[[2-[[2-[[(2S,8S)-2-[[(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylmethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylsulfanyl]acetyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoate hexafluorophosphate CAS Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S,8S)-2-[[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]thio]methyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylthio]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxopropyl]amino]-1-oxo-3-phenylmethoxybutyl]amino]-4-methyl-1-oxopentyl]amino]-1,4-dioxobutyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester hexafluorophosphate IUPAC Name: benzyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S,8S)-2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylmethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylsulfanyl]acetyl]amino]acetyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate hexafluorophosphate Traditional Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-3-benzoxy-2-[[(2S)-2-[[2-[[2-[[(2S,8S)-2-[[[(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]thio]methyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylthio]acetyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]-4-methyl-pentanoyl]amino]-4-keto-butanoyl]amino]-3-phenyl-propionic acid benzyl ester hexafluorophosphate Formula: C80H117F6N10O10PS2 MolecularWeight: 1587.94016

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)SCC5CC[N+]6=C(N5)NC(CC6)CSCC(=O)NCC(=O)NC(C)C(=O)NC(C(C)OCC7=CC=CC=C7)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)NC(CC8=CC=CC=C8)C(=O)OCC9=CC=CC=C9)C)C.F[P-](F)(F)(F)(F)F

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)SC[C@@H]5CC[N+]6=C(N5)N[C@@H](CC6)CSCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCC7=CC=CC=C7)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)OCC9=CC=CC=C9)C)C.F[P-](F)(F)(F)(F)F

InChI

InChI=1S/C80H116N10O10S2.F6P/c1-50(2)20-19-21-52(5)63-30-31-64-62-29-28-58-42-61(32-36-79(58,8)65(62)33-37-80(63,64)9)102-48-60-35-39-90-38-34-59(84-78(90)85-60)47-101-49-71(93)82-44-70(92)83-53(6)73(94)89-72(54(7)99-45-56-24-15-11-16-25-56)76(97)87-66(40-51(3)4)74(95)86-67(43-69(81)91)75(96)88-68(41-55-22-13-10-14-23-55)77(98)100-46-57-26-17-12-18-27-57;1-7(2,3,4,5)6/h10-18,22-28,50-54,59-68,72H,19-21,29-49H2,1-9H3,(H9,81,82,83,84,85,86,87,88,89,91,92,93,94,95,96,97);/q;-1/p+1/t52-,53+,54-,59+,60+,61-,62+,63-,64+,65+,66+,67+,68+,72+,79+,80-;/m1./s1