5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid

C28H14N2O7S — CID 22280995

IUPAC5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid
SMILESO=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5c(S(=O)(=O)O)cccc5c(=O)c43)[nH]c12
InChIInChI=1S/C28H14N2O7S/c31-25-12-4-1-2-5-13(12)26(32)21-15(25)8-10-17-23(21)29-18-11-9-16-22(24(18)30-17)28(34)14-6-3-7-19(38(35,36)37)20(14)27(16)33/h1-11,29-30H,(H,35,36,37)
InChIKeyCXXQBFVKWUXKDQ-UHFFFAOYSA-N
MW522.49 g/mol
LogP3.39
Rot. Bonds1

About 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid

5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid (PubChem CID 22280995) has the molecular formula C28H14N2O7S and a molecular weight of 522.49 g/mol. Its IUPAC name is 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid.

Molecular Properties

Compound Name5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid
PubChem CID22280995
Molecular FormulaC28H14N2O7S
Molecular Weight522.49 g/mol
Exact Mass522.05
IUPAC Name5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid
SMILESO=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5c(S(=O)(=O)O)cccc5c(=O)c43)[nH]c12
InChIInChI=1S/C28H14N2O7S/c31-25-12-4-1-2-5-13(12)26(32)21-15(25)8-10-17-23(21)29-18-11-9-16-22(24(18)30-17)28(34)14-6-3-7-19(38(35,36)37)20(14)27(16)33/h1-11,29-30H,(H,35,36,37)
InChIKeyCXXQBFVKWUXKDQ-UHFFFAOYSA-N
XLogP3.39
TPSA154.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid?
The IUPAC name of 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid (CID 22280995) is 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid.
What is the SMILES notation for 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid?
The canonical SMILES for 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid is O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5c(S(=O)(=O)O)cccc5c(=O)c43)[nH]c12.
What is the InChIKey of 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid?
The InChIKey is CXXQBFVKWUXKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O7S/c31-25-12-4-1-2-5-13(12)26(32)21-15(25)8-10-17-23(21)29-18-11-9-16-22(24(18)30-17)28(34)14-6-3-7-19(38(35,36)37)20(14)27(16)33/h1-11,29-30H,(H,35,36,37).
What are the key properties of 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid?
5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid has a molecular weight of 522.49 g/mol, XLogP of 3.39, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6(11),7,9,14,19(28),21,23,25,29-dodecaene-10-sulfonic acid is sourced from PubChem (CID 22280995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).