(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[[(5'R)-2',5',7'-trimethyl-5'-oxidanyl-4'-oxidanylidene-spiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[[(5'R)-2',5',7'-trimethyl-5'-oxidanyl-4'-oxidanylidene-spiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxo-spiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxo-1'-spiro[cyclopropane-1,6'-indene]yl]methylthio]-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[[(5'R)-5'-hydroxy-4'-keto-2',5',7'-trimethyl-spiro[cyclopropane-1,6'-indene]-1'-yl]methylthio]propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propionic acid Formula: C47H52N4O8S MolecularWeight: 833.00278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C3(CC3)C(C(=O)C2=C1)(C)O)C)CSCC(C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)O)NC(=O)C

Isomeric SMILES

CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CSC[C@H](C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)NC(=O)C

InChI

InChI=1S/C47H52N4O8S/c1-28-22-34-40(29(2)47(20-21-47)46(4,59)41(34)53)35(28)26-60-27-39(48-30(3)52)44(56)50-36(23-31-14-8-5-9-15-31)42(54)49-37(24-32-16-10-6-11-17-32)43(55)51-38(45(57)58)25-33-18-12-7-13-19-33/h5-19,22,36-39,59H,20-21,23-27H2,1-4H3,(H,48,52)(H,49,54)(H,50,56)(H,51,55)(H,57,58)/t36-,37-,38-,39+,46-/m0/s1