tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate

C52H40N4Na4O16S4 — CID 57395719

IUPACtetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
SMILESCc1cccc(-c2cccc(COc3c4cc(S(=O)(=O)[O-])cc3Cc3cc(S(=O)(=O)[O-])cc(c3O)Cc3cc(S(=O)(=O)[O-])cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(S(=O)(=O)[O-])cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C52H44N4O16S4.4Na/c1-29-7-3-11-45(53-29)47-13-5-9-39(55-47)27-71-51-35-15-31-19-41(73(59,60)61)21-33(49(31)57)17-37-25-44(76(68,69)70)26-38(52(37)72-28-40-10-6-14-48(56-40)46-12-4-8-30(2)54-46)18-34-22-42(74(62,63)64)20-32(50(34)58)16-36(51)24-43(23-35)75(65,66)67;;;;/h3-14,19-26,57-58H,15-18,27-28H2,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4
InChIKeyUYZYCQRROYKCMW-UHFFFAOYSA-J
MW1197.13 g/mol
LogP-5.90
Rot. Bonds12

About tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate

tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate (PubChem CID 57395719) has the molecular formula C52H40N4Na4O16S4 and a molecular weight of 1197.13 g/mol. Its IUPAC name is tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate.

Molecular Properties

Compound Nametetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
PubChem CID57395719
Molecular FormulaC52H40N4Na4O16S4
Molecular Weight1197.13 g/mol
Exact Mass1196.09
IUPAC Nametetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
SMILESCc1cccc(-c2cccc(COc3c4cc(S(=O)(=O)[O-])cc3Cc3cc(S(=O)(=O)[O-])cc(c3O)Cc3cc(S(=O)(=O)[O-])cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(S(=O)(=O)[O-])cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C52H44N4O16S4.4Na/c1-29-7-3-11-45(53-29)47-13-5-9-39(55-47)27-71-51-35-15-31-19-41(73(59,60)61)21-33(49(31)57)17-37-25-44(76(68,69)70)26-38(52(37)72-28-40-10-6-14-48(56-40)46-12-4-8-30(2)54-46)18-34-22-42(74(62,63)64)20-32(50(34)58)16-36(51)24-43(23-35)75(65,66)67;;;;/h3-14,19-26,57-58H,15-18,27-28H2,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4
InChIKeyUYZYCQRROYKCMW-UHFFFAOYSA-J
XLogP-5.90
TPSA339.28 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.13
LogP ≤ 5-5.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?
The IUPAC name of tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate (CID 57395719) is tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate.
What is the SMILES notation for tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?
The canonical SMILES for tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate is Cc1cccc(-c2cccc(COc3c4cc(S(=O)(=O)[O-])cc3Cc3cc(S(=O)(=O)[O-])cc(c3O)Cc3cc(S(=O)(=O)[O-])cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(S(=O)(=O)[O-])cc(c3O)C4)n2)n1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?
The InChIKey is UYZYCQRROYKCMW-UHFFFAOYSA-J. The full InChI is InChI=1S/C52H44N4O16S4.4Na/c1-29-7-3-11-45(53-29)47-13-5-9-39(55-47)27-71-51-35-15-31-19-41(73(59,60)61)21-33(49(31)57)17-37-25-44(76(68,69)70)26-38(52(37)72-28-40-10-6-14-48(56-40)46-12-4-8-30(2)54-46)18-34-22-42(74(62,63)64)20-32(50(34)58)16-36(51)24-43(23-35)75(65,66)67;;;;/h3-14,19-26,57-58H,15-18,27-28H2,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate?
tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate has a molecular weight of 1197.13 g/mol, XLogP of -5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;25,27-dihydroxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate is sourced from PubChem (CID 57395719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).