(4S)-4-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-oxidanylidene-pentanoic a

Systemtic Name: (4S)-4-[[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-5-oxidanylidene-pentanoic a Openeye Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-3-hydroxy-1-[(2S)-2-[[(1S)-2-[[(1S,2R)-2-hydroxy-1-[[(1S)-3-hydroxy-1-[[(1S)-2-[[(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-[[(2S)-4-hydroxy-1-[(2S)-2-[[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-hydroxy-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-4-hydroxy-1-[(2S)-2-[[(2S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-4-hydroxy-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S)-3-hydroxy-1-[(2S)-2-[[(1S)-2-[[(1S,2R)-2-hydroxy-1-[[(1S)-3-hydroxy-1-[[(1S)-1-(4-hydroxybenzyl)-2-[[(1S)-2-hydroxy-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-3-keto-propyl]carbamoyl]propyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-keto-propyl]amino]-5-keto-valeric acid Formula: C52H72N10O22 MolecularWeight: 1189.18188

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CO)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N)O

InChI

InChI=1S/C52H72N10O22/c1-24(2)17-32(55-43(74)30(53)22-63)45(76)54-31(14-15-39(68)69)44(75)58-35(21-41(72)73)51(82)62-16-4-5-38(62)49(80)60-37(23-64)48(79)61-42(25(3)65)50(81)57-34(20-40(70)71)47(78)56-33(18-26-6-10-28(66)11-7-26)46(77)59-36(52(83)84)19-27-8-12-29(67)13-9-27/h6-13,24-25,30-38,42,63-67H,4-5,14-23,53H2,1-3H3,(H,54,76)(H,55,74)(H,56,78)(H,57,81)(H,58,75)(H,59,77)(H,60,80)(H,61,79)(H,68,69)(H,70,71)(H,72,73)(H,83,84)/t25-,30+,31+,32+,33+,34+,35+,36+,37+,38+,42+/m1/s1