TALLYSOMYCIN S2B

Molecular Formula: C₆₀H₉₆Cl₄N₁₈O₂₆S₃

InChI: InChI=1/C60H92N18O26S3.4ClH/c1-19-34(75-49(77-47(19)64)24(10-31(62)83)69-12-23(61)48(65)92)51(94)76-36(44(25-13-67-18-70-25)101-59-46(40(88)37(85)29(14-79)100-59)102-58-42(90)45(103-60(66)97)38(86)30(15-80)99-58)53(96)71-20(2)28(82)11-32(84)74-35(21(3)81)52(95)78-54(104-57-41(89)39(87)33(63)22(4)98-57)43(91)56-73-27(17-106-56)55-72-26(16-105-55)50(93)68-8-7-9-107(5)6;;;;/h13,16-18,20-24,28-30,33,35-46,54,57-59,69,79-82,85-91H,7-12,14-15,61,63H2,1-6H3,(H13-,62,64,65,66,67,68,70,71,74,75,76,77,78,83,84,92,93,94,95,96,97);4*1H/t20-,21-,22u,23+,24+,28+,29u,30u,33?,35+,36+,37?,38?,39?,40?,41?,42?,43?,44+,45?,46?,54?,57?,58?,59?;;;;/m1..../s1/fC60H93N18O26S3.3ClH.Cl/h68,70-71,74,76,78H,62,64-66H2;;;;1h/q+1;;;;-1

InChIKey: InChIKey=MXUCFRFQDAOIHI-VSZUZNRSDH
SMILES: CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCC[S+](C)C)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N.Cl.Cl.Cl.[Cl-]

Names:
    NSC304425
    TALLYSOMYCIN S2B
    3-[[2-[2-[2-[[(2S,3R)-2-[[(3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-1-[[(2S)-2-amino-2-carbamoyl-ethyl]amino]-2-carbamoyl-ethyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3H-imidazol-4-yl)propanoyl]amino]-3-hydroxy-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-2-(5-amino-3,4-dihydroxy-6-methyl-oxan-2-yl)oxy-1-hydroxy-ethyl]-1,3-thiazol-4-yl]1,3-thiazole-4-carbonyl]amino]propyl-dimethyl-sulfanium chloride trihydrochloride
    76095-62-0

Registries:
    PubChem CID 5458649
    PubChem ID 8141051