3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-bis(hydroxymethyl)-4-methyl-5-[(Z)-prop-1-enyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-[[3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-bis(hydroxymethyl)benzo[e]indol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-bis(hydroxymethyl)-4-methyl-5-[(Z)-prop-1-enyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-[[3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-bis(hydroxymethyl)benzo[e]indol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-bis(hydroxymethyl)-4-methyl-5-[(Z)-prop-1-enyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]vinyl]-2-[(3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-bis(hydroxymethyl)benzo[e]indol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-bis(hydroxymethyl)-4-methyl-5-[(Z)-prop-1-enyl]-1-(3-sulfopropyl)-2-indol-1-iumyl]ethenyl]-2-[(3,4,5,6-tetrahydroxy-2-oxanyl)methoxy]-1-cyclohex-2-enylidene]ethylidene]-1,1-bis(hydroxymethyl)-3-benzo[e]indolyl]-1-propanesulfonic acid IUPAC Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-bis(hydroxymethyl)-4-methyl-5-[(Z)-prop-1-enyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-bis(hydroxymethyl)benzo[e]indol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[4-methyl-3,3-dimethylol-5-[(Z)-prop-1-enyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]vinyl]-2-[(3,4,5,6-tetrahydroxytetrahydropyran-2-yl)methoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylol-benz[e]indol-3-yl]propane-1-sulfonic acid Formula: C50H63N2O16S2+ MolecularWeight: 1012.16902

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Descriptors Computed from Structure

Canonical SMILES:

CC=CC1=C(C2=C(C=C1)[N+](=C(C2(CO)CO)C=CC3=C(C(=CC=C4C(C5=C(N4CCCS(=O)(=O)O)C=CC6=CC=CC=C65)(CO)CO)CCC3)OCC7C(C(C(C(O7)O)O)O)O)CCCS(=O)(=O)O)C

Isomeric SMILES

C/C=C\C1=C(C2=C(C=C1)[N+](=C(C2(CO)CO)/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCS(=O)(=O)O)C=CC6=CC=CC=C65)(CO)CO)/CCC3)OCC7C(C(C(C(O7)O)O)O)O)CCCS(=O)(=O)O)C

InChI

InChI=1S/C50H62N2O16S2/c1-3-9-32-14-18-37-42(31(32)2)49(27-53,28-54)40(51(37)22-7-24-69(61,62)63)20-16-34-11-6-12-35(47(34)67-26-39-44(57)45(58)46(59)48(60)68-39)17-21-41-50(29-55,30-56)43-36-13-5-4-10-33(36)15-19-38(43)52(41)23-8-25-70(64,65)66/h3-5,9-10,13-21,39,44-46,48,53-60H,6-8,11-12,22-30H2,1-2H3,(H-,61,62,63,64,65,66)/p+1/b9-3-