26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate

C32H20O20S4-4 — CID 102426943

IUPAC26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate
SMILESO=c1c2cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c(=O)c1[O-])Cc1cc(S(=O)(=O)O)cc(c([O-])c1=O)Cc1cc(S(=O)(=O)O)cc(c(=O)c1[O-])C2
InChIInChI=1S/C32H24O20S4/c33-25-13-1-14-6-22(54(44,45)46)8-16(28(36)26(14)34)3-18-10-24(56(50,51)52)12-20(32(40)30(18)38)4-19-11-23(55(47,48)49)9-17(29(37)31(19)39)2-15(27(25)35)7-21(5-13)53(41,42)43/h5-12H,1-4H2,(H,33,35)(H,34,36)(H,37,39)(H,38,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/p-4
InChIKeyCOPKUOWIYLPBBD-UHFFFAOYSA-J
MW852.76 g/mol
LogP-2.91
Rot. Bonds4

About 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate

26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate (PubChem CID 102426943) has the molecular formula C32H20O20S4-4 and a molecular weight of 852.76 g/mol. Its IUPAC name is 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate.

Molecular Properties

Compound Name26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate
PubChem CID102426943
Molecular FormulaC32H20O20S4-4
Molecular Weight852.76 g/mol
Exact Mass851.95
IUPAC Name26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate
SMILESO=c1c2cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c(=O)c1[O-])Cc1cc(S(=O)(=O)O)cc(c([O-])c1=O)Cc1cc(S(=O)(=O)O)cc(c(=O)c1[O-])C2
InChIInChI=1S/C32H24O20S4/c33-25-13-1-14-6-22(54(44,45)46)8-16(28(36)26(14)34)3-18-10-24(56(50,51)52)12-20(32(40)30(18)38)4-19-11-23(55(47,48)49)9-17(29(37)31(19)39)2-15(27(25)35)7-21(5-13)53(41,42)43/h5-12H,1-4H2,(H,33,35)(H,34,36)(H,37,39)(H,38,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/p-4
InChIKeyCOPKUOWIYLPBBD-UHFFFAOYSA-J
XLogP-2.91
TPSA378.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.76
LogP ≤ 5-2.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate with MolForge

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Related Compounds

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CID 102085379
CID 88515722
CID 88515722
10-oxo-9H-anthracene-2,6-disulfonic acid
CID 169091723
25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
CID 73357198
13,16,19,22,25,39,42,45,48,51-decaoxaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene-3,9,29,35-tetrasulfonic acid
CID 12022434
13,16,19,22,25,28,42,45,48,51,54,57,60-tridecaoxaheptacyclo[38.21.1.111,30.05,61.07,12.029,34.036,41]trihexaconta-1(61),2,4,7(12),8,10,29(34),30,32,36,38,40-dodecaene-3,9,32,38-tetrasulfonic acid
CID 101145683
tetrasodium;5,11,17,23-tetrasulfo-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-25,26,27,28-tetrolate
CID 102316264
11-hydroxybicyclo[5.3.1]undeca-1(10),7(11),8-triene-9-sulfonic acid;methane
CID 162138219
1-methyl-2,3-dihydroindole-5-sulfonic acid
CID 57117417
tetrasodium;25,26,27,28-tetrahydroxypentacyclo[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 14359484
sodium 3-methyl-5-sulfophenolate
CID 101301346

Frequently Asked Questions

What is the IUPAC name of 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate?
The IUPAC name of 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate (CID 102426943) is 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate.
What is the SMILES notation for 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate?
The canonical SMILES for 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate is O=c1c2cc(S(=O)(=O)O)cc(c1[O-])Cc1cc(S(=O)(=O)O)cc(c(=O)c1[O-])Cc1cc(S(=O)(=O)O)cc(c([O-])c1=O)Cc1cc(S(=O)(=O)O)cc(c(=O)c1[O-])C2.
What is the InChIKey of 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate?
The InChIKey is COPKUOWIYLPBBD-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H24O20S4/c33-25-13-1-14-6-22(54(44,45)46)8-16(28(36)26(14)34)3-18-10-24(56(50,51)52)12-20(32(40)30(18)38)4-19-11-23(55(47,48)49)9-17(29(37)31(19)39)2-15(27(25)35)7-21(5-13)53(41,42)43/h5-12H,1-4H2,(H,33,35)(H,34,36)(H,37,39)(H,38,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/p-4.
What are the key properties of 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate?
26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate has a molecular weight of 852.76 g/mol, XLogP of -2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 26,27,30,31-tetraoxo-5,11,17,23-tetrasulfopentacyclo[19.3.2.23,7.29,13.215,19]dotriaconta-1(25),3(32),4,6,9,11,13(29),15(28),16,18,21,23-dodecaene-25,28,29,32-tetrolate is sourced from PubChem (CID 102426943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).