(2S)-6-[[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-4-yl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

Systemtic Name: (2S)-6-[[3',6'-bis(oxidanyl)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-4-yl]carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid Openeye Name: (2S)-6-[(3',6'-dihydroxy-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid CAS Name: (2S)-6-[[[(3',6'-dihydroxy-3-oxo-4-spiro[isobenzofuran-1,9'-xanthene]yl)amino]-sulfanylidenemethyl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamido-1-oxohexyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]hexanoic acid IUPAC Name: (2S)-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)carbamothioylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid Traditional Name: (2S)-6-[(3',6'-dihydroxy-3-keto-spiro[phthalan-1,9'-xanthene]-4-yl)thiocarbamoylamino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-formamidohexanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid Formula: C64H76N8O14S MolecularWeight: 1213.39844

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCC)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCCNC(=S)NC3=CC=CC4=C3C(=O)OC45C6=C(C=C(C=C6)O)OC7=C5C=CC(=C7)O)C(=O)O)NC=O

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCCNC(=S)NC3=CC=CC4=C3C(=O)OC45C6=C(C=C(C=C6)O)OC7=C5C=CC(=C7)O)C(=O)O)NC=O

InChI

InChI=1S/C64H76N8O14S/c1-5-7-18-47(66-36-73)56(77)69-50(31-37(3)4)58(79)71-51(32-38-15-10-9-11-16-38)59(80)67-48(19-8-6-2)57(78)70-52(33-39-22-24-40(74)25-23-39)60(81)68-49(61(82)83)20-12-13-30-65-63(87)72-46-21-14-17-45-55(46)62(84)86-64(45)43-28-26-41(75)34-53(43)85-54-35-42(76)27-29-44(54)64/h9-11,14-17,21-29,34-37,47-52,74-76H,5-8,12-13,18-20,30-33H2,1-4H3,(H,66,73)(H,67,80)(H,68,81)(H,69,77)(H,70,78)(H,71,79)(H,82,83)(H2,65,72,87)/t47-,48-,49-,50-,51-,52-/m0/s1