31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)

C43H38NO17S4+ — CID 162163146

About 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)

31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide) (PubChem CID 162163146) has the molecular formula C43H38NO17S4+ and a molecular weight of 969.03 g/mol. Its IUPAC name is 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)
• PubChem CID: 162163146
• Molecular Formula: C43H38NO17S4+
• Molecular Weight: 969.03 g/mol
• Exact Mass: 968.10
• IUPAC Name: 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)
• SMILES: C[n+]1ccc(/C=C/c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cccc(c2O)Cc2cccc(c2O)C3)cc1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C43H37NO11S2.2O3S/c1-44-12-10-25(11-13-44)8-9-26-14-31-17-29-6-2-4-27(39(29)45)16-28-5-3-7-30(40(28)46)18-33-21-37(56(50,51)52)23-35(42(33)48)20-36-24-38(57(53,54)55)22-34(43(36)49)19-32(15-26)41(31)47;2*1-4(2)3/h2-15,21-24H,16-20H2,1H3,(H6,45,46,48,49,50,51,52,53,54,55);;/p+1
• InChIKey: YLHNJMQIYBEEPW-UHFFFAOYSA-O
• XLogP: 3.96
• TPSA: 316.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.03
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide) (CID 162163146) is 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide) is C[n+]1ccc(/C=C/c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cccc(c2O)Cc2cccc(c2O)C3)cc1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)?

The InChIKey is YLHNJMQIYBEEPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H37NO11S2.2O3S/c1-44-12-10-25(11-13-44)8-9-26-14-31-17-29-6-2-4-27(39(29)45)16-28-5-3-7-30(40(28)46)18-33-21-37(56(50,51)52)23-35(42(33)48)20-36-24-38(57(53,54)55)22-34(43(36)49)19-32(15-26)41(31)47;2*1-4(2)3/h2-15,21-24H,16-20H2,1H3,(H6,45,46,48,49,50,51,52,53,54,55);;/p+1.

What are the key properties of 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide)?

31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide) has a molecular weight of 969.03 g/mol, XLogP of 3.96, 4 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 31,32,33,34,35-pentahydroxy-17-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9,11,13(34),15,17,19(33),21,23,25(32),27(31),28-pentadecaene-5,11-disulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 162163146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).