tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid

C24H16MnNa4O16S8+7 — CID 50908746

IUPACtetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2c(O)c(c1)Sc1cc(S(=O)(=O)O)cc(c1O)Sc1cc(S(=O)(=O)O)cc(c1O)Sc1cc(S(=O)(=O)O)cc(c1O)S2.[Mn+3].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H16O16S8.Mn.4Na/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26;;;;;/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;;/q;+3;4*+1
InChIKeyOXTIFEIUKCBPRY-UHFFFAOYSA-N
MW963.81 g/mol
LogP-7.57
Rot. Bonds4

About tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid

tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid (PubChem CID 50908746) has the molecular formula C24H16MnNa4O16S8+7 and a molecular weight of 963.81 g/mol. Its IUPAC name is tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid.

Molecular Properties

Compound Nametetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid
PubChem CID50908746
Molecular FormulaC24H16MnNa4O16S8+7
Molecular Weight963.81 g/mol
Exact Mass962.71
IUPAC Nametetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid
SMILESO=S(=O)(O)c1cc2c(O)c(c1)Sc1cc(S(=O)(=O)O)cc(c1O)Sc1cc(S(=O)(=O)O)cc(c1O)Sc1cc(S(=O)(=O)O)cc(c1O)S2.[Mn+3].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H16O16S8.Mn.4Na/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26;;;;;/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;;/q;+3;4*+1
InChIKeyOXTIFEIUKCBPRY-UHFFFAOYSA-N
XLogP-7.57
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.81
LogP ≤ 5-7.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid with MolForge

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Related Compounds

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3,4,5-trihydroxybenzenesulfonic acid
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CID 139147016
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
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disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
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Frequently Asked Questions

What is the IUPAC name of tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid?
The IUPAC name of tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid (CID 50908746) is tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid.
What is the SMILES notation for tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid?
The canonical SMILES for tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid is O=S(=O)(O)c1cc2c(O)c(c1)Sc1cc(S(=O)(=O)O)cc(c1O)Sc1cc(S(=O)(=O)O)cc(c1O)Sc1cc(S(=O)(=O)O)cc(c1O)S2.[Mn+3].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid?
The InChIKey is OXTIFEIUKCBPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O16S8.Mn.4Na/c25-21-13-1-9(45(29,30)31)2-14(21)42-17-5-11(47(35,36)37)6-18(23(17)27)44-20-8-12(48(38,39)40)7-19(24(20)28)43-16-4-10(46(32,33)34)3-15(41-13)22(16)26;;;;;/h1-8,25-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;;/q;+3;4*+1.
What are the key properties of tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid?
tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid has a molecular weight of 963.81 g/mol, XLogP of -7.57, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;manganese(3+);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[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-tetrasulfonic acid is sourced from PubChem (CID 50908746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).