Dtxsid701387416

Structural Information

Molecular Formula

C₈₀H₅₆N₁₄O₃₂S₈

SMILES

CN1C2=C3C(=C(C=C2)NC4=CC(=C(C=C4S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NCCNC6=NC(=NC(=N6)OC7=CC=C(C=C7)S(=O)(=O)O)NC8=C(C=C(C(=C8)NC9=C2C4=C(C=C9)N(C(=O)C(=C4C4=CC=CC=C4C2=O)C(=O)C2=CC(=CC=C2)S(=O)(=O)O)C)S(=O)(=O)O)S(=O)(=O)O)OC2=CC=C(C=C2)S(=O)(=O)O)C(=O)C2=CC=CC=C2C3=C(C1=O)C(=O)C1=CC(=CC=C1)S(=O)(=O)O

InChI

InChI=1S/C80H56N14O32S8/c1-93-55-27-25-49(63-65(55)61(45-13-3-5-15-47(45)71(63)97)67(73(93)99)69(95)37-9-7-11-43(31-37)129(107,108)109)83-51-33-53(59(133(119,120)121)35-57(51)131(113,114)115)85-77-87-75(89-79(91-77)125-39-17-21-41(22-18-39)127(101,102)103)81-29-30-82-76-88-78(92-80(90-76)126-40-19-23-42(24-20-40)128(104,105)106)86-54-34-52(58(132(116,117)118)36-60(54)134(122,123)124)84-50-26-28-56-66-62(46-14-4-6-16-48(46)72(98)64(50)66)68(74(100)94(56)2)70(96)38-10-8-12-44(32-38)130(110,111)112/h3-28,31-36,83-84H,29-30H2,1-2H3,(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H2,81,85,87,89,91)(H2,82,86,88,90,92)

InChIKey

ASHPRWZYUWDTFQ-UHFFFAOYSA-N

Compound name

4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-[[4-[2-[[4-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfoanilino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid

Related CIDs

• CID 177845756