3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid

C52H33InN8O14S3 — CID 140583393

IUPAC3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid
SMILESCOc1c2ccccc2c(OC)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OC)c6ccccc6c(OC)c5/c(n2[In]4OS(=O)(=O)O)=N/C2=N/C(=N\3)c3cc4cc(S(=O)(=O)O)ccc4cc32)c2cc3cc(SOOO)ccc3cc21
InChIInChI=1S/C52H32N8O10S2.In.H2O4S/c1-65-41-29-9-5-7-11-31(29)43(67-3)39-37(41)50-56-46-34-20-24-14-16-28(72(62,63)64)18-26(24)22-36(34)48(54-46)58-52-40-38(42(66-2)30-10-6-8-12-32(30)44(40)68-4)49(60-52)55-45-33-19-23-13-15-27(71-70-69-61)17-25(23)21-35(33)47(53-45)57-51(39)59-50;;1-5(2,3)4/h5-22H,1-4H3,(H2-2,53,54,55,56,57,58,59,60,61,62,63,64);;(H2,1,2,3,4)/q-2;+3;/p-1
InChIKeyCVYKSCALTUIMLW-UHFFFAOYSA-M
MW1204.90 g/mol
LogP8.06
Rot. Bonds10

About 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid

3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid (PubChem CID 140583393) has the molecular formula C52H33InN8O14S3 and a molecular weight of 1204.90 g/mol. Its IUPAC name is 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid.

Molecular Properties

Compound Name3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid
PubChem CID140583393
Molecular FormulaC52H33InN8O14S3
Molecular Weight1204.90 g/mol
Exact Mass1204.03
IUPAC Name3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid
SMILESCOc1c2ccccc2c(OC)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OC)c6ccccc6c(OC)c5/c(n2[In]4OS(=O)(=O)O)=N/C2=N/C(=N\3)c3cc4cc(S(=O)(=O)O)ccc4cc32)c2cc3cc(SOOO)ccc3cc21
InChIInChI=1S/C52H32N8O10S2.In.H2O4S/c1-65-41-29-9-5-7-11-31(29)43(67-3)39-37(41)50-56-46-34-20-24-14-16-28(72(62,63)64)18-26(24)22-36(34)48(54-46)58-52-40-38(42(66-2)30-10-6-8-12-32(30)44(40)68-4)49(60-52)55-45-33-19-23-13-15-27(71-70-69-61)17-25(23)21-35(33)47(53-45)57-51(39)59-50;;1-5(2,3)4/h5-22H,1-4H3,(H2-2,53,54,55,56,57,58,59,60,61,62,63,64);;(H2,1,2,3,4)/q-2;+3;/p-1
InChIKeyCVYKSCALTUIMLW-UHFFFAOYSA-M
XLogP8.06
TPSA277.60 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.90
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'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 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid?
The IUPAC name of 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid (CID 140583393) is 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid.
What is the SMILES notation for 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid?
The canonical SMILES for 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid is COc1c2ccccc2c(OC)c2c3n4c(c12)/N=C1\N=C(/N=c2/c5c(OC)c6ccccc6c(OC)c5/c(n2[In]4OS(=O)(=O)O)=N/C2=N/C(=N\3)c3cc4cc(S(=O)(=O)O)ccc4cc32)c2cc3cc(SOOO)ccc3cc21.
What is the InChIKey of 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid?
The InChIKey is CVYKSCALTUIMLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H32N8O10S2.In.H2O4S/c1-65-41-29-9-5-7-11-31(29)43(67-3)39-37(41)50-56-46-34-20-24-14-16-28(72(62,63)64)18-26(24)22-36(34)48(54-46)58-52-40-38(42(66-2)30-10-6-8-12-32(30)44(40)68-4)49(60-52)55-45-33-19-23-13-15-27(71-70-69-61)17-25(23)21-35(33)47(53-45)57-51(39)59-50;;1-5(2,3)4/h5-22H,1-4H3,(H2-2,53,54,55,56,57,58,59,60,61,62,63,64);;(H2,1,2,3,4)/q-2;+3;/p-1.
What are the key properties of 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid?
3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid has a molecular weight of 1204.90 g/mol, XLogP of 8.06, 10 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,29,36-tetramethoxy-54-sulfooxy-45-(trioxidanylsulfanyl)-13,26,39,52,53,55,56,57-octaza-54-indatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene-19-sulfonic acid is sourced from PubChem (CID 140583393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).