43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate

C52H62N6O18S3 — CID 140587512

IUPAC43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate
SMILESO=C1CCCCCOc2ccc(cc2S(=O)(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)-c2cnc(o2)-c2cc[n+](cc2)CCCCCC(=O)NCCCOc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(c23)OCCCN1
InChIInChI=1S/C52H62N6O18S3/c59-46-12-4-2-8-24-57-25-19-36(20-26-57)52-55-35-44(75-52)37-15-16-41(45(32-37)77(64,65)56-23-7-1-6-14-50(63)76-58-48(61)17-18-49(58)62)72-27-9-3-5-13-47(60)54-22-11-29-74-43-34-40(79(69,70)71)31-38-30-39(78(66,67)68)33-42(51(38)43)73-28-10-21-53-46/h15-16,19-20,25-26,30-35,56H,1-14,17-18,21-24,27-29H2,(H3-,53,54,59,60,66,67,68,69,70,71)
InChIKeyHSFUVVBJKSPLAU-UHFFFAOYSA-N
MW1155.29 g/mol
LogP5.03
Rot. Bonds11

About 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate

43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate (PubChem CID 140587512) has the molecular formula C52H62N6O18S3 and a molecular weight of 1155.29 g/mol. Its IUPAC name is 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate.

Molecular Properties

Compound Name43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate
PubChem CID140587512
Molecular FormulaC52H62N6O18S3
Molecular Weight1155.29 g/mol
Exact Mass1154.33
IUPAC Name43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate
SMILESO=C1CCCCCOc2ccc(cc2S(=O)(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)-c2cnc(o2)-c2cc[n+](cc2)CCCCCC(=O)NCCCOc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(c23)OCCCN1
InChIInChI=1S/C52H62N6O18S3/c59-46-12-4-2-8-24-57-25-19-36(20-26-57)52-55-35-44(75-52)37-15-16-41(45(32-37)77(64,65)56-23-7-1-6-14-50(63)76-58-48(61)17-18-49(58)62)72-27-9-3-5-13-47(60)54-22-11-29-74-43-34-40(79(69,70)71)31-38-30-39(78(66,67)68)33-42(51(38)43)73-28-10-21-53-46/h15-16,19-20,25-26,30-35,56H,1-14,17-18,21-24,27-29H2,(H3-,53,54,59,60,66,67,68,69,70,71)
InChIKeyHSFUVVBJKSPLAU-UHFFFAOYSA-N
XLogP5.03
TPSA337.22 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.29
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate with MolForge

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Related Compounds

21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-28-[(5-methylsulfonylthiophen-2-yl)methyl]-16,19,27,30-tetraoxo-18-[(5-sulfothiophen-2-yl)methyl]-10,43-dioxa-3,17,20,26,29-pentaza-36-azoniatetracyclo[34.2.2.26,9.12,5]tritetraconta-1(38),2,4,6,8,36,39,41-octaene-8-sulfonic acid
CID 56639959
N,N-diethylethanamine;2-[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentoxy]-5-[2-[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-1,3-oxazol-5-yl]benzenesulfonic acid
CID 16660596
(2E,4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,38,38-trimethyl-19,24-dioxo-10-sulfo-6-(3-sulfopropyl)-6,20,23-triaza-31-azoniapentacyclo[29.7.0.05,13.07,12.032,37]octatriaconta-1(31),2,4,7(12),8,10,32(37),33,35-nonaene-35-sulfonate
CID 58654827
(4E,6Z)-27-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-15,42,42-trimethyl-21,29-dioxo-39-(trioxidanylsulfanyl)-8-[3-(trioxidanylsulfanyl)propyl]-8,22,28-triaza-35-azoniapentacyclo[33.7.0.07,15.09,14.036,41]dotetraconta-1(35),2,4,6,9(14),10,12,36(41),37,39-decaene-12-sulfonic acid
CID 173479474
4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 171322990
(4Z)-21-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-13,37,37-trimethyl-19,24-dioxo-6-(3-sulfopropyl)-34-(trioxidanylsulfanyl)-6,20,23-triaza-30-azoniapentacyclo[28.7.0.05,13.07,12.031,36]heptatriaconta-1(30),2,4,7(12),8,10,31(36),32,34-nonaene-10-sulfonic acid
CID 173479476
N-[6-(4-methylpiperazin-1-yl)-6-oxohexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346133
sodium 1-[6-[[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-5-sulfonatophenyl]sulfonylamino]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 20584257
(2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
CID 144584007
6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
CID 59347941
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-[[4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]phenyl]sulfonylamino]propanamide
CID 66871362

Frequently Asked Questions

What is the IUPAC name of 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate?
The IUPAC name of 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate (CID 140587512) is 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate.
What is the SMILES notation for 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate?
The canonical SMILES for 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate is O=C1CCCCCOc2ccc(cc2S(=O)(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)-c2cnc(o2)-c2cc[n+](cc2)CCCCCC(=O)NCCCOc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(c23)OCCCN1.
What is the InChIKey of 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate?
The InChIKey is HSFUVVBJKSPLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62N6O18S3/c59-46-12-4-2-8-24-57-25-19-36(20-26-57)52-55-35-44(75-52)37-15-16-41(45(32-37)77(64,65)56-23-7-1-6-14-50(63)76-58-48(61)17-18-49(58)62)72-27-9-3-5-13-47(60)54-22-11-29-74-43-34-40(79(69,70)71)31-38-30-39(78(66,67)68)33-42(51(38)43)73-28-10-21-53-46/h15-16,19-20,25-26,30-35,56H,1-14,17-18,21-24,27-29H2,(H3-,53,54,59,60,66,67,68,69,70,71).
What are the key properties of 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate?
43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate has a molecular weight of 1155.29 g/mol, XLogP of 5.03, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 43-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]sulfamoyl]-15,35-dioxo-23-sulfo-20,30,41,50-tetraoxa-4,16,34-triaza-9-azoniahexacyclo[40.2.2.26,9.12,5.121,25.029,47]pentaconta-1(44),2,4,6(49),7,9(48),21(47),22,24,26,28,42,45-tridecaene-27-sulfonate is sourced from PubChem (CID 140587512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).