3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid

C40H48N2O18S5 — CID 159392255

IUPAC3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid
SMILESC=C(C)C(=O)CCCCCC(=O)C(CSOOO)NS(=O)(=O)c1cc(S(=O)(=O)NC(CS(=O)(=O)O)C(=O)CCCCCC(=O)C(=C)C)c2ccc3c(O)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C40H48N2O18S5/c1-23(2)31(43)11-7-5-9-13-33(45)29(21-61-60-59-48)41-63(52,53)36-20-37(26-16-15-25-35(47)19-38(65(56,57)58)28-18-17-27(36)40(26)39(25)28)64(54,55)42-30(22-62(49,50)51)34(46)14-10-6-8-12-32(44)24(3)4/h15-20,29-30,41-42,47-48H,1,3,5-14,21-22H2,2,4H3,(H,49,50,51)(H,56,57,58)
InChIKeyJMJPQWNDZUFLHX-UHFFFAOYSA-N
MW1005.15 g/mol
LogP5.12
Rot. Bonds29

About 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid

3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid (PubChem CID 159392255) has the molecular formula C40H48N2O18S5 and a molecular weight of 1005.15 g/mol. Its IUPAC name is 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid
PubChem CID159392255
Molecular FormulaC40H48N2O18S5
Molecular Weight1005.15 g/mol
Exact Mass1004.15
IUPAC Name3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid
SMILESC=C(C)C(=O)CCCCCC(=O)C(CSOOO)NS(=O)(=O)c1cc(S(=O)(=O)NC(CS(=O)(=O)O)C(=O)CCCCCC(=O)C(=C)C)c2ccc3c(O)cc(S(=O)(=O)O)c4ccc1c2c34
InChIInChI=1S/C40H48N2O18S5/c1-23(2)31(43)11-7-5-9-13-33(45)29(21-61-60-59-48)41-63(52,53)36-20-37(26-16-15-25-35(47)19-38(65(56,57)58)28-18-17-27(36)40(26)39(25)28)64(54,55)42-30(22-62(49,50)51)34(46)14-10-6-8-12-32(44)24(3)4/h15-20,29-30,41-42,47-48H,1,3,5-14,21-22H2,2,4H3,(H,49,50,51)(H,56,57,58)
InChIKeyJMJPQWNDZUFLHX-UHFFFAOYSA-N
XLogP5.12
TPSA328.28 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001005.15
LogP ≤ 55.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid (CID 159392255) is 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid is C=C(C)C(=O)CCCCCC(=O)C(CSOOO)NS(=O)(=O)c1cc(S(=O)(=O)NC(CS(=O)(=O)O)C(=O)CCCCCC(=O)C(=C)C)c2ccc3c(O)cc(S(=O)(=O)O)c4ccc1c2c34.
What is the InChIKey of 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid?
The InChIKey is JMJPQWNDZUFLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O18S5/c1-23(2)31(43)11-7-5-9-13-33(45)29(21-61-60-59-48)41-63(52,53)36-20-37(26-16-15-25-35(47)19-38(65(56,57)58)28-18-17-27(36)40(26)39(25)28)64(54,55)42-30(22-62(49,50)51)34(46)14-10-6-8-12-32(44)24(3)4/h15-20,29-30,41-42,47-48H,1,3,5-14,21-22H2,2,4H3,(H,49,50,51)(H,56,57,58).
What are the key properties of 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid?
3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid has a molecular weight of 1005.15 g/mol, XLogP of 5.12, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-[(10-methyl-3,9-dioxo-1-sulfoundec-10-en-2-yl)sulfamoyl]-8-[[10-methyl-3,9-dioxo-1-(trioxidanylsulfanyl)undec-10-en-2-yl]sulfamoyl]pyrene-1-sulfonic acid is sourced from PubChem (CID 159392255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).