4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid

C89H70N14O32S8 — CID 121389269

IUPAC4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
SMILESO=C(c1cccc(S(=O)(=O)O)c1)c1c2c3c(c(Nc4cc(Nc5nc(NC6CCC(CC7CCC(Nc8nc(Nc9cc(Nc%10ccc%11[nH]c(=O)c(C(=O)c%12cccc(S(=O)(=O)O)c%12)c%12c%11c%10C(=O)c%10ccccc%10-%12)c(S(=O)(=O)O)cc9S(=O)(=O)O)nc(Oc9ccc(S(=O)(=O)O)cc9)n8)CC7)CC6)nc(Oc6ccc(S(=O)(=O)O)cc6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C89H70N14O32S8/c104-78(44-7-5-9-52(36-44)138(116,117)118)76-70-54-11-1-3-13-56(54)80(106)74-60(33-31-58(72(70)74)94-82(76)108)92-62-38-64(68(142(128,129)130)40-66(62)140(122,123)124)96-86-98-84(100-88(102-86)134-48-23-27-50(28-24-48)136(110,111)112)90-46-19-15-42(16-20-46)35-43-17-21-47(22-18-43)91-85-99-87(103-89(101-85)135-49-25-29-51(30-26-49)137(113,114)115)97-65-39-63(67(141(125,126)127)41-69(65)143(131,132)133)93-61-34-32-59-73-71(55-12-2-4-14-57(55)81(107)75(61)73)77(83(109)95-59)79(105)45-8-6-10-53(37-45)139(119,120)121/h1-14,23-34,36-43,46-47,92-93H,15-22,35H2,(H,94,108)(H,95,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H2,90,96,98,100,102)(H2,91,97,99,101,103)
InChIKeyKQDDKZGOOKINPF-UHFFFAOYSA-N
MW2104.14 g/mol
LogP12.19
Rot. Bonds30

About 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid

4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid (PubChem CID 121389269) has the molecular formula C89H70N14O32S8 and a molecular weight of 2104.14 g/mol. Its IUPAC name is 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
PubChem CID121389269
Molecular FormulaC89H70N14O32S8
Molecular Weight2104.14 g/mol
Exact Mass2102.20
IUPAC Name4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
SMILESO=C(c1cccc(S(=O)(=O)O)c1)c1c2c3c(c(Nc4cc(Nc5nc(NC6CCC(CC7CCC(Nc8nc(Nc9cc(Nc%10ccc%11[nH]c(=O)c(C(=O)c%12cccc(S(=O)(=O)O)c%12)c%12c%11c%10C(=O)c%10ccccc%10-%12)c(S(=O)(=O)O)cc9S(=O)(=O)O)nc(Oc9ccc(S(=O)(=O)O)cc9)n8)CC7)CC6)nc(Oc6ccc(S(=O)(=O)O)cc6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C89H70N14O32S8/c104-78(44-7-5-9-52(36-44)138(116,117)118)76-70-54-11-1-3-13-56(54)80(106)74-60(33-31-58(72(70)74)94-82(76)108)92-62-38-64(68(142(128,129)130)40-66(62)140(122,123)124)96-86-98-84(100-88(102-86)134-48-23-27-50(28-24-48)136(110,111)112)90-46-19-15-42(16-20-46)35-43-17-21-47(22-18-43)91-85-99-87(103-89(101-85)135-49-25-29-51(30-26-49)137(113,114)115)97-65-39-63(67(141(125,126)127)41-69(65)143(131,132)133)93-61-34-32-59-73-71(55-12-2-4-14-57(55)81(107)75(61)73)77(83(109)95-59)79(105)45-8-6-10-53(37-45)139(119,120)121/h1-14,23-34,36-43,46-47,92-93H,15-22,35H2,(H,94,108)(H,95,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H2,90,96,98,100,102)(H2,91,97,99,101,103)
InChIKeyKQDDKZGOOKINPF-UHFFFAOYSA-N
XLogP12.19
TPSA736.94 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002104.14
LogP ≤ 512.19
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid (CID 121389269) is 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid is O=C(c1cccc(S(=O)(=O)O)c1)c1c2c3c(c(Nc4cc(Nc5nc(NC6CCC(CC7CCC(Nc8nc(Nc9cc(Nc%10ccc%11[nH]c(=O)c(C(=O)c%12cccc(S(=O)(=O)O)c%12)c%12c%11c%10C(=O)c%10ccccc%10-%12)c(S(=O)(=O)O)cc9S(=O)(=O)O)nc(Oc9ccc(S(=O)(=O)O)cc9)n8)CC7)CC6)nc(Oc6ccc(S(=O)(=O)O)cc6)n5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc3[nH]c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid?
The InChIKey is KQDDKZGOOKINPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H70N14O32S8/c104-78(44-7-5-9-52(36-44)138(116,117)118)76-70-54-11-1-3-13-56(54)80(106)74-60(33-31-58(72(70)74)94-82(76)108)92-62-38-64(68(142(128,129)130)40-66(62)140(122,123)124)96-86-98-84(100-88(102-86)134-48-23-27-50(28-24-48)136(110,111)112)90-46-19-15-42(16-20-46)35-43-17-21-47(22-18-43)91-85-99-87(103-89(101-85)135-49-25-29-51(30-26-49)137(113,114)115)97-65-39-63(67(141(125,126)127)41-69(65)143(131,132)133)93-61-34-32-59-73-71(55-12-2-4-14-57(55)81(107)75(61)73)77(83(109)95-59)79(105)45-8-6-10-53(37-45)139(119,120)121/h1-14,23-34,36-43,46-47,92-93H,15-22,35H2,(H,94,108)(H,95,109)(H,110,111,112)(H,113,114,115)(H,116,117,118)(H,119,120,121)(H,122,123,124)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H2,90,96,98,100,102)(H2,91,97,99,101,103).
What are the key properties of 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid?
4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid has a molecular weight of 2104.14 g/mol, XLogP of 12.19, 30 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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-[[4-[[4-[[4-[5-[[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]cyclohexyl]methyl]cyclohexyl]amino]-6-(4-sulfophenoxy)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid is sourced from PubChem (CID 121389269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).