(4S)-5-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidin-2-yl]carb

Systemtic Name: (4S)-5-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidin-2-yl]carb Openeye Name: (4S)-5-[[(1S,2S)-1-[[(1S)-3-hydroxy-1-[[2-[[(1S,2S)-1-[[(1S)-4-hydroxy-1-[[(1S)-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S,3S)-1-[[(2S)-4-hydroxy-1-[[2-[[(2S,3S)-1-[[(2S)-5-hydroxy-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-4-methyl-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentyl]amino]-1-oxopropyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S,3S)-1-[[(2S)-4-hydroxy-1-[[2-[[(2S,3S)-1-[[(2S)-5-hydroxy-1-[[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S,2S)-1-[[(1S)-3-hydroxy-1-[[2-[[(1S,2S)-1-[[(1S)-4-hydroxy-1-[[(1S)-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoyl]propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-keto-butyl]carbamoyl]-2-methyl-butyl]amino]-2-keto-ethyl]carbamoyl]-3-keto-propyl]carbamoyl]-2-methyl-butyl]amino]-5-keto-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-prolyl]amino]pentanoyl]amino]propanoyl]amino]valeric acid Formula: C61H96N12O21 MolecularWeight: 1333.48274

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2

InChI

InChI=1S/C61H96N12O21/c1-11-31(7)48(58(90)66-38(19-21-45(77)78)54(86)68-41(25-30(5)6)57(89)73-50(34(10)74)60(92)70-43(61(93)94)26-35-15-17-36(75)18-16-35)71-44(76)28-63-52(84)42(27-47(81)82)69-59(91)49(32(8)12-2)72-55(87)39(20-22-46(79)80)65-51(83)33(9)64-56(88)40(24-29(3)4)67-53(85)37-14-13-23-62-37/h15-18,29-34,37-43,48-50,62,74-75H,11-14,19-28H2,1-10H3,(H,63,84)(H,64,88)(H,65,83)(H,66,90)(H,67,85)(H,68,86)(H,69,91)(H,70,92)(H,71,76)(H,72,87)(H,73,89)(H,77,78)(H,79,80)(H,81,82)(H,93,94)/t31-,32-,33-,34+,37-,38-,39-,40-,41-,42-,43-,48-,49-,50-/m0/s1