15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid

C29H16N2O14S3+2 — CID 123740072

About 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid

15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid (PubChem CID 123740072) has the molecular formula C29H16N2O14S3+2 and a molecular weight of 712.65 g/mol. Its IUPAC name is 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid.

Molecular Properties

• Compound Name: 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid
• PubChem CID: 123740072
• Molecular Formula: C29H16N2O14S3+2
• Molecular Weight: 712.65 g/mol
• Exact Mass: 711.98
• IUPAC Name: 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid
• SMILES: COc1cc2c(=O)c3ccc(S(=O)(=O)O)cc3c(=O)c2c2[nH+]c3c(S(=O)(=O)O)cc4c(=O)c5ccc(SOOO)cc5c(=O)c4c3[nH+]c12
• InChI: InChI=1S/C29H14N2O14S3/c1-43-18-8-16-20(29(35)15-7-11(47(37,38)39)3-5-13(15)26(16)32)24-22(18)30-25-21-17(9-19(23(25)31-24)48(40,41)42)27(33)12-4-2-10(46-45-44-36)6-14(12)28(21)34/h2-9,36H,1H3,(H,37,38,39)(H,40,41,42)/p+2
• InChIKey: JZXVNOKITHBXCH-UHFFFAOYSA-P
• XLogP: 1.48
• TPSA: 253.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.65
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid?

The IUPAC name of 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid (CID 123740072) is 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid.

What is the SMILES notation for 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid?

The canonical SMILES for 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid is COc1cc2c(=O)c3ccc(S(=O)(=O)O)cc3c(=O)c2c2[nH+]c3c(S(=O)(=O)O)cc4c(=O)c5ccc(SOOO)cc5c(=O)c4c3[nH+]c12.

What is the InChIKey of 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid?

The InChIKey is JZXVNOKITHBXCH-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H14N2O14S3/c1-43-18-8-16-20(29(35)15-7-11(47(37,38)39)3-5-13(15)26(16)32)24-22(18)30-25-21-17(9-19(23(25)31-24)48(40,41)42)27(33)12-4-2-10(46-45-44-36)6-14(12)28(21)34/h2-9,36H,1H3,(H,37,38,39)(H,40,41,42)/p+2.

What are the key properties of 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid?

15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid has a molecular weight of 712.65 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methoxy-5,12,20,27-tetraoxo-23-(trioxidanylsulfanyl)-2,17-diazoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3,6(11),7,9,13,15,17,19(28),21(26),22,24,29-tridecaene-8,30-disulfonic acid is sourced from PubChem (CID 123740072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).