methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocan-1-ylcarbonyl)-6-[4-(2-hydroxyethyloxy)phenyl]-5'-[2-(1-oxidanylcycloheptyl)ethynyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-yl]carbonylamino]-3-methyl-butanoate

Systemtic Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocan-1-ylcarbonyl)-6-[4-(2-hydroxyethyloxy)phenyl]-5'-[2-(1-oxidanylcycloheptyl)ethynyl]-1,2'-bis(oxidanylidene)-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-yl]carbonylamino]-3-methyl-butanoate Openeye Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carbonyl]amino]-3-methyl-butanoate CAS Name: (2S)-2-[[[(3R,4S,6R,7R,8S,8aS)-8-[1-azocanyl(oxo)methyl]-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]yl]-oxomethyl]amino]-3-methylbutanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate Traditional Name: (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-diketo-3,4-diphenyl-spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indoline]-1'-carbonyl]amino]-3-methyl-butyric acid methyl ester Formula: C58H66N4O10 MolecularWeight: 979.16544

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CC3(CCCCCC3)O)C4(C1=O)C(C5C(=O)OC(C(N5C4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9

Isomeric SMILES

CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=C(C=C(C=C2)C#CC3(CCCCCC3)O)[C@]4(C1=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCCCCCC9

InChI

InChI=1S/C58H66N4O10/c1-38(2)47(53(65)70-3)59-56(68)61-45-28-23-39(29-32-57(69)30-15-5-6-16-31-57)37-44(45)58(55(61)67)46(52(64)60-33-17-7-4-8-18-34-60)49-54(66)72-50(41-21-13-10-14-22-41)48(40-19-11-9-12-20-40)62(49)51(58)42-24-26-43(27-25-42)71-36-35-63/h9-14,19-28,37-38,46-51,63,69H,4-8,15-18,30-31,33-36H2,1-3H3,(H,59,68)/t46-,47-,48-,49-,50+,51+,58-/m0/s1