Pepleomycin, decarbamoyl-

Structural Information

Molecular Formula

C₆₀H₈₇N₁₇O₂₀S₂

SMILES

CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C)C7=CC=CC=C7)O

InChI

InChI=1S/C60H87N17O20S2/c1-24-39(74-52(77-50(24)63)31(16-37(62)81)69-17-30(61)51(64)88)56(92)76-41(48(32-18-65-23-70-32)96-60-49(46(86)44(84)36(20-79)95-60)97-59-47(87)45(85)43(83)35(19-78)94-59)57(93)71-27(4)42(82)25(2)53(89)75-40(28(5)80)55(91)68-15-12-38-72-34(22-98-38)58-73-33(21-99-58)54(90)67-14-9-13-66-26(3)29-10-7-6-8-11-29/h6-8,10-11,18,21-23,25-28,30-31,35-36,40-49,59-60,66,69,78-80,82-87H,9,12-17,19-20,61H2,1-5H3,(H2,62,81)(H2,64,88)(H,65,70)(H,67,90)(H,68,91)(H,71,93)(H,75,89)(H,76,92)(H2,63,74,77)/t25?,26?,27?,28?,30?,31?,35-,36+,40?,41?,42?,43-,44-,45+,46+,47+,48?,49+,59-,60+/m1/s1

InChIKey

NAQYZRWMYBRSCO-XIBYTLJMSA-N

Compound name

2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-N-[3-(1-phenylethylamino)propyl]-1,3-thiazole-4-carboxamide

Related CIDs

• CID 71300732