[3,4,5-triacetyloxy-6-[[7-(2-azanyl-2-oxidanylidene-ethyl)-4-[2-[[1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl ethanoate

Systemtic Name: [3,4,5-triacetyloxy-6-[[7-(2-azanyl-2-oxidanylidene-ethyl)-4-[2-[[1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl ethanoate Openeye Name: [3,4,5-triacetoxy-6-[[7-(2-amino-2-oxo-ethyl)-4-[2-[[1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]tetrahydropyran-2-yl]methyl acetate CAS Name: acetic acid [3,4,5-triacetyloxy-6-[[7-(2-amino-2-oxoethyl)-4-[[2-[[[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-oxomethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-10-yl]methoxy]-2-oxanyl]methyl ester IUPAC Name: [3,4,5-triacetyloxy-6-[[7-(2-amino-2-oxoethyl)-4-[2-[[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate Traditional Name: acetic acid [3,4,5-triacetoxy-6-[[7-(2-amino-2-keto-ethyl)-4-[2-[[1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-10-yl]methoxy]tetrahydropyran-2-yl]methyl ester Formula: C58H79N13O21S2 MolecularWeight: 1358.45236

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1C(C(C(C(O1)OCC2C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N5CCCC5C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)OC(=O)C)OC(=O)C)OC(=O)C

Isomeric SMILES

CC(=O)OCC1C(C(C(C(O1)OCC2C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N2)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N5CCCC5C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C58H79N13O21S2/c1-29(72)87-27-43-47(89-30(2)73)48(90-31(3)74)49(91-32(4)75)57(92-43)88-26-40-54(84)68-39(24-44(59)77)53(83)70-41(56(86)71-20-9-13-42(71)55(85)66-36(12-8-19-63-58(61)62)50(80)64-25-45(60)78)28-94-93-21-18-46(79)65-37(23-34-14-16-35(76)17-15-34)51(81)67-38(52(82)69-40)22-33-10-6-5-7-11-33/h5-7,10-11,14-17,36-43,47-49,57,76H,8-9,12-13,18-28H2,1-4H3,(H2,59,77)(H2,60,78)(H,64,80)(H,65,79)(H,66,85)(H,67,81)(H,68,84)(H,69,82)(H,70,83)(H4,61,62,63)