2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid

C79H68N16O24S6 — CID 20821731

IUPAC2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(Nc5nc(N)nc(NC6CCC(CC7CCC(Nc8nc(N)nc(Nc9cc(Nc%10ccc%11c%12c%10C(=O)c%10ccccc%10-c%12c(C(=O)c%10cccc(S(=O)(=O)O)c%10)c(=O)n%11C)c(S(=O)(=O)O)cc9SOOO)n8)CC7)CC6)n5)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C79H68N16O24S6/c1-94-54-27-25-48(62-64(54)60(44-13-3-5-15-46(44)70(62)98)66(72(94)100)68(96)38-9-7-11-42(30-38)120-117-114-102)84-50-32-53(59(125(111,112)113)34-56(50)121-118-115-103)87-79-91-75(81)89-77(93-79)83-41-23-19-37(20-24-41)29-36-17-21-40(22-18-36)82-76-88-74(80)90-78(92-76)86-51-33-52(58(124(108,109)110)35-57(51)122-119-116-104)85-49-26-28-55-65-61(45-14-4-6-16-47(45)71(99)63(49)65)67(73(101)95(55)2)69(97)39-10-8-12-43(31-39)123(105,106)107/h3-16,25-28,30-37,40-41,84-85,102-104H,17-24,29H2,1-2H3,(H,105,106,107)(H,108,109,110)(H,111,112,113)(H4,80,82,86,88,90,92)(H4,81,83,87,89,91,93)
InChIKeyIYXFDTKBMQUTQS-UHFFFAOYSA-N
MW1817.90 g/mol
LogP12.84
Rot. Bonds30

About 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid

2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 20821731) has the molecular formula C79H68N16O24S6 and a molecular weight of 1817.90 g/mol. Its IUPAC name is 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID20821731
Molecular FormulaC79H68N16O24S6
Molecular Weight1817.90 g/mol
Exact Mass1816.29
IUPAC Name2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(Nc5nc(N)nc(NC6CCC(CC7CCC(Nc8nc(N)nc(Nc9cc(Nc%10ccc%11c%12c%10C(=O)c%10ccccc%10-c%12c(C(=O)c%10cccc(S(=O)(=O)O)c%10)c(=O)n%11C)c(S(=O)(=O)O)cc9SOOO)n8)CC7)CC6)n5)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2
InChIInChI=1S/C79H68N16O24S6/c1-94-54-27-25-48(62-64(54)60(44-13-3-5-15-46(44)70(62)98)66(72(94)100)68(96)38-9-7-11-42(30-38)120-117-114-102)84-50-32-53(59(125(111,112)113)34-56(50)121-118-115-103)87-79-91-75(81)89-77(93-79)83-41-23-19-37(20-24-41)29-36-17-21-40(22-18-36)82-76-88-74(80)90-78(92-76)86-51-33-52(58(124(108,109)110)35-57(51)122-119-116-104)85-49-26-28-55-65-61(45-14-4-6-16-47(45)71(99)63(49)65)67(73(101)95(55)2)69(97)39-10-8-12-43(31-39)123(105,106)107/h3-16,25-28,30-37,40-41,84-85,102-104H,17-24,29H2,1-2H3,(H,105,106,107)(H,108,109,110)(H,111,112,113)(H4,80,82,86,88,90,92)(H4,81,83,87,89,91,93)
InChIKeyIYXFDTKBMQUTQS-UHFFFAOYSA-N
XLogP12.84
TPSA593.02 Ų
H-Bond Donors14
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001817.90
LogP ≤ 512.84
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 20821731) is 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid is Cn1c(=O)c(C(=O)c2cccc(SOOO)c2)c2c3c(c(Nc4cc(Nc5nc(N)nc(NC6CCC(CC7CCC(Nc8nc(N)nc(Nc9cc(Nc%10ccc%11c%12c%10C(=O)c%10ccccc%10-c%12c(C(=O)c%10cccc(S(=O)(=O)O)c%10)c(=O)n%11C)c(S(=O)(=O)O)cc9SOOO)n8)CC7)CC6)n5)c(S(=O)(=O)O)cc4SOOO)ccc31)C(=O)c1ccccc1-2.
What is the InChIKey of 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is IYXFDTKBMQUTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H68N16O24S6/c1-94-54-27-25-48(62-64(54)60(44-13-3-5-15-46(44)70(62)98)66(72(94)100)68(96)38-9-7-11-42(30-38)120-117-114-102)84-50-32-53(59(125(111,112)113)34-56(50)121-118-115-103)87-79-91-75(81)89-77(93-79)83-41-23-19-37(20-24-41)29-36-17-21-40(22-18-36)82-76-88-74(80)90-78(92-76)86-51-33-52(58(124(108,109)110)35-57(51)122-119-116-104)85-49-26-28-55-65-61(45-14-4-6-16-47(45)71(99)63(49)65)67(73(101)95(55)2)69(97)39-10-8-12-43(31-39)123(105,106)107/h3-16,25-28,30-37,40-41,84-85,102-104H,17-24,29H2,1-2H3,(H,105,106,107)(H,108,109,110)(H,111,112,113)(H4,80,82,86,88,90,92)(H4,81,83,87,89,91,93).
What are the key properties of 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 1817.90 g/mol, XLogP of 12.84, 30 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[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]-4-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]cyclohexyl]methyl]cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[14-methyl-8,15-dioxo-16-[3-(trioxidanylsulfanyl)benzoyl]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 20821731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).