(phenylmethyl) (2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-2-[[(E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-oct-6-enoyl]amino]butanoyl]amino]ethanoyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenyl-propanoate

Systemtic Name: (phenylmethyl) (2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-2-[[(E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-oct-6-enoyl]amino]butanoyl]amino]ethanoyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenyl-propanoate Openeye Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methyl-amino]acetyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-1-oxooct-6-enyl]amino]-1-oxobutyl]-methylamino]-1-oxoethyl]-methylamino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]-methylamino]-4-methyl-1-oxopentyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methyl-amino]acetyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-4-methyl-pentanoyl]amino]-3-phenyl-propionic acid benzyl ester Formula: C52H81N7O9 MolecularWeight: 948.24104

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)C(C(C(C)CC=CC)O)NC

Isomeric SMILES

CC[C@@H](C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)NC(=O)[C@H]([C@@H]([C@H](C)C/C=C/C)O)NC

InChI

InChI=1S/C52H81N7O9/c1-14-16-23-36(9)46(61)45(53-10)49(64)54-39(15-2)50(65)57(11)31-43(60)58(12)41(28-33(3)4)48(63)56-44(35(7)8)51(66)59(13)42(29-34(5)6)47(62)55-40(30-37-24-19-17-20-25-37)52(67)68-32-38-26-21-18-22-27-38/h14,16-22,24-27,33-36,39-42,44-46,53,61H,15,23,28-32H2,1-13H3,(H,54,64)(H,55,62)(H,56,63)/b16-14+/t36-,39+,40+,41+,42+,44+,45+,46-/m1/s1