(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(3S,4R)-5-azanyl-2-[[(2S)-3-azanyl-2-[[(2S,3R)-3-oxidanyl-2-[2-[[(4Z,6E)-2,6,8-trimethyl-2,3-bis(oxidanyl)deca-4,6-dienoyl]amino]ethanoylamino]butanoyl]amino]butanoyl]amino]-3,4-dimethyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-3-oxidanyl-pentanoyl]amino]-3-methoxy-propanoyl]amino]ethanoylamino]propanoyl]-methyl-amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)-3-methoxy-propanoyl]piperidine-2-carboxylic acid

Systemtic Name: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(3S,4R)-5-azanyl-2-[[(2S)-3-azanyl-2-[[(2S,3R)-3-oxidanyl-2-[2-[[(4Z,6E)-2,6,8-trimethyl-2,3-bis(oxidanyl)deca-4,6-dienoyl]amino]ethanoylamino]butanoyl]amino]butanoyl]amino]-3,4-dimethyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-3-oxidanyl-pentanoyl]amino]-3-methoxy-propanoyl]amino]ethanoylamino]propanoyl]-methyl-amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)-3-methoxy-propanoyl]piperidine-2-carboxylic acid Openeye Name: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,4R)-5-amino-2-[[(2S)-3-amino-2-[[(2S,3R)-2-[[2-[[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-deca-4,6-dienoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]butanoyl]amino]-3,4-dimethyl-5-oxo-pentanoyl]amino]-3-hydroxy-4-methyl-pentanoyl]amino]-3-methoxy-propanoyl]amino]acetyl]amino]propanoyl]-methyl-amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)-3-methoxy-propanoyl]piperidine-2-carboxylic acid CAS Name: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,4R)-5-amino-2-[[(2S)-3-amino-2-[[(2S,3R)-2-[[2-[[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-1-oxodeca-4,6-dienyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxobutyl]amino]-3,4-dimethyl-1,5-dioxopentyl]amino]-3-hydroxy-4-methyl-1-oxopentyl]amino]-3-methoxy-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxopropyl]-methylamino]-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-3-methoxy-1-oxopropyl]-2-piperidinecarboxylic acid IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,4R)-5-amino-2-[[(2S)-3-amino-2-[[(2S,3R)-2-[[2-[[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3,4-dimethyl-5-oxopentanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-3-methoxypropanoyl]amino]acetyl]amino]propanoyl]-methylamino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)-3-methoxypropanoyl]piperidine-2-carboxylic acid Traditional Name: (2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(3S,4R)-5-amino-2-[[(2S)-3-amino-2-[[(2S,3R)-2-[[2-[[(4Z,6E)-2,3-dihydroxy-2,6,8-trimethyl-deca-4,6-dienoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]butanoyl]amino]-5-keto-3,4-dimethyl-pentanoyl]amino]-3-hydroxy-4-methyl-pentanoyl]amino]-3-methoxy-propanoyl]amino]acetyl]amino]propanoyl]-methyl-amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)-3-methoxy-propanoyl]pipecolinic acid Formula: C66H107N13O22 MolecularWeight: 1434.62968

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C=C(C)C=CC(C(C)(C(=O)NCC(=O)NC(C(C)O)C(=O)NC(C(C)N)C(=O)NC(C(C)C(C)C(=O)N)C(=O)NC(C(C(C)C)O)C(=O)NC(COC)C(=O)NCC(=O)NC(C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C1=CC=C(C=C1)O)OC)C(=O)N2CCCCC2C(=O)O)O)O

Isomeric SMILES

CCC(C)/C=C(\C)/C=C\C(C(C)(C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)N)C(=O)NC([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H](C(C(C)C)O)C(=O)N[C@@H](COC)C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C1=CC=C(C=C1)O)OC)C(=O)N2CCCC[C@H]2C(=O)O)O)O

InChI

InChI=1S/C66H107N13O22/c1-16-32(4)27-33(5)20-25-44(83)66(12,99)65(98)70-29-46(85)73-49(38(10)80)59(91)75-48(36(8)67)58(90)74-47(34(6)35(7)55(68)87)57(89)76-50(53(86)31(2)3)60(92)72-42(30-100-14)56(88)69-28-45(84)71-37(9)62(94)78(13)52(39(11)81)61(93)77-51(54(101-15)40-21-23-41(82)24-22-40)63(95)79-26-18-17-19-43(79)64(96)97/h20-25,27,31-32,34-39,42-44,47-54,80-83,86,99H,16-19,26,28-30,67H2,1-15H3,(H2,68,87)(H,69,88)(H,70,98)(H,71,84)(H,72,92)(H,73,85)(H,74,90)(H,75,91)(H,76,89)(H,77,93)(H,96,97)/b25-20-,33-27+/t32?,34-,35+,36?,37-,38+,39+,42-,43-,44?,47?,48-,49-,50-,51-,52-,53?,54?,66?/m0/s1