2-[[4-amino-6-[[4-[[4-[[4-amino-6-[5-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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

C81H76N16O24S6 — CID 21018894

IUPAC2-[[4-amino-6-[[4-[[4-[[4-amino-6-[5-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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
SMILESCC1CC(CC2CCC(Nc3nc(N)nc(Nc4cc(Nc5ccc6c7c5C(=O)c5ccccc5C7=C(C(=O)c5cccc(SOOO)c5)C(O)N6C)c(SOOO)cc4S(=O)(=O)O)n3)C(C)C2)CCC1Nc1nc(N)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3C5=C(C(=O)c3cccc(S(=O)(=O)O)c3)C(O)N4C)c(S(=O)(=O)O)cc2SOOO)n1
InChIInChI=1S/C81H76N16O24S6/c1-36-27-38(19-21-48(36)86-78-90-76(82)92-80(94-78)88-53-33-54(60(126(110,111)112)35-59(53)124-121-118-106)85-51-24-26-57-67-63(45-16-6-8-18-47(45)73(101)65(51)67)69(75(103)97(57)4)71(99)41-12-10-14-43(31-41)125(107,108)109)29-39-20-22-49(37(2)28-39)87-79-91-77(83)93-81(95-79)89-55-32-52(58(123-120-117-105)34-61(55)127(113,114)115)84-50-23-25-56-66-62(44-15-5-7-17-46(44)72(100)64(50)66)68(74(102)96(56)3)70(98)40-11-9-13-42(30-40)122-119-116-104/h5-18,23-26,30-39,48-49,74-75,84-85,102-106H,19-22,27-29H2,1-4H3,(H,107,108,109)(H,110,111,112)(H,113,114,115)(H4,82,86,88,90,92,94)(H4,83,87,89,91,93,95)
InChIKeySLKHMPZSMGZIBR-UHFFFAOYSA-N
MW1849.99 g/mol
LogP12.74
Rot. Bonds30

About 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[5-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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 21018894) has the molecular formula C81H76N16O24S6 and a molecular weight of 1849.99 g/mol. Its IUPAC name is 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[5-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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 CID21018894
Molecular FormulaC81H76N16O24S6
Molecular Weight1849.99 g/mol
Exact Mass1848.35
IUPAC Name2-[[4-amino-6-[[4-[[4-[[4-amino-6-[5-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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
SMILESCC1CC(CC2CCC(Nc3nc(N)nc(Nc4cc(Nc5ccc6c7c5C(=O)c5ccccc5C7=C(C(=O)c5cccc(SOOO)c5)C(O)N6C)c(SOOO)cc4S(=O)(=O)O)n3)C(C)C2)CCC1Nc1nc(N)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3C5=C(C(=O)c3cccc(S(=O)(=O)O)c3)C(O)N4C)c(S(=O)(=O)O)cc2SOOO)n1
InChIInChI=1S/C81H76N16O24S6/c1-36-27-38(19-21-48(36)86-78-90-76(82)92-80(94-78)88-53-33-54(60(126(110,111)112)35-59(53)124-121-118-106)85-51-24-26-57-67-63(45-16-6-8-18-47(45)73(101)65(51)67)69(75(103)97(57)4)71(99)41-12-10-14-43(31-41)125(107,108)109)29-39-20-22-49(37(2)28-39)87-79-91-77(83)93-81(95-79)89-55-32-52(58(123-120-117-105)34-61(55)127(113,114)115)84-50-23-25-56-66-62(44-15-5-7-17-46(44)72(100)64(50)66)68(74(102)96(56)3)70(98)40-11-9-13-42(30-40)122-119-116-104/h5-18,23-26,30-39,48-49,74-75,84-85,102-106H,19-22,27-29H2,1-4H3,(H,107,108,109)(H,110,111,112)(H,113,114,115)(H4,82,86,88,90,92,94)(H4,83,87,89,91,93,95)
InChIKeySLKHMPZSMGZIBR-UHFFFAOYSA-N
XLogP12.74
TPSA595.96 Ų
H-Bond Donors16
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001849.99
LogP ≤ 512.74
H-Bond Donors ≤ 516
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-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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 21018894) is 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[5-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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 CC1CC(CC2CCC(Nc3nc(N)nc(Nc4cc(Nc5ccc6c7c5C(=O)c5ccccc5C7=C(C(=O)c5cccc(SOOO)c5)C(O)N6C)c(SOOO)cc4S(=O)(=O)O)n3)C(C)C2)CCC1Nc1nc(N)nc(Nc2cc(Nc3ccc4c5c3C(=O)c3ccccc3C5=C(C(=O)c3cccc(S(=O)(=O)O)c3)C(O)N4C)c(S(=O)(=O)O)cc2SOOO)n1.
What is the InChIKey of 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[5-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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 SLKHMPZSMGZIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H76N16O24S6/c1-36-27-38(19-21-48(36)86-78-90-76(82)92-80(94-78)88-53-33-54(60(126(110,111)112)35-59(53)124-121-118-106)85-51-24-26-57-67-63(45-16-6-8-18-47(45)73(101)65(51)67)69(75(103)97(57)4)71(99)41-12-10-14-43(31-41)125(107,108)109)29-39-20-22-49(37(2)28-39)87-79-91-77(83)93-81(95-79)89-55-32-52(58(123-120-117-105)34-61(55)127(113,114)115)84-50-23-25-56-66-62(44-15-5-7-17-46(44)72(100)64(50)66)68(74(102)96(56)3)70(98)40-11-9-13-42(30-40)122-119-116-104/h5-18,23-26,30-39,48-49,74-75,84-85,102-106H,19-22,27-29H2,1-4H3,(H,107,108,109)(H,110,111,112)(H,113,114,115)(H4,82,86,88,90,92,94)(H4,83,87,89,91,93,95).
What are the key properties of 2-[[4-amino-6-[[4-[[4-[[4-amino-6-[5-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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 1849.99 g/mol, XLogP of 12.74, 30 rotatable bonds, 16 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-[[15-hydroxy-14-methyl-8-oxo-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]-3-methylcyclohexyl]methyl]-2-methylcyclohexyl]amino]-1,3,5-triazin-2-yl]amino]-4-[[15-hydroxy-14-methyl-8-oxo-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 21018894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).