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

C28H12N2O7S — CID 56637927

IUPAC5,12,20,27-tetraoxo-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid
SMILESO=c1c2ccccc2c(=O)c2c1ccc1nc3c(ccc4c(=O)c5c(S(=O)(=O)O)cccc5c(=O)c43)nc12
InChIInChI=1S/C28H12N2O7S/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/h1-11H,(H,35,36,37)
InChIKeyYLUWQGKAYUSOIR-UHFFFAOYSA-N
MW520.48 g/mol
LogP2.96
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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid (PubChem CID 56637927) has the molecular formula C28H12N2O7S and a molecular weight of 520.48 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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid
PubChem CID56637927
Molecular FormulaC28H12N2O7S
Molecular Weight520.48 g/mol
Exact Mass520.04
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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid
SMILESO=c1c2ccccc2c(=O)c2c1ccc1nc3c(ccc4c(=O)c5c(S(=O)(=O)O)cccc5c(=O)c43)nc12
InChIInChI=1S/C28H12N2O7S/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/h1-11H,(H,35,36,37)
InChIKeyYLUWQGKAYUSOIR-UHFFFAOYSA-N
XLogP2.96
TPSA148.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid with MolForge

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Related Compounds

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
16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(28),2(15),3(12),4(30),5,7,9,13,16,18,20,22,25(29),26-tetradecaene-11,24-dione sulfate
CID 131710714
16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(28),2(15),3(12),4(30),5,7,9,13,16,18,20,22,25(29),26-tetradecaene-11,24-dione;ethane
CID 90757568
sodium;hydride;phenazine-1-sulfonic acid
CID 174984753
naphthalene-1-sulfonic acid
CID 158712346
heptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
CID 44720480
2-methyl-17-aza-2-azoniaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1,3(16),4(13),6,8,10,14,17,19(28),21,23,25,29-tridecaene-5,12,20,27-tetrone
CID 74015195
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389
naphthalene-1,5-disulfonic acid;silver
CID 88762000

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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid (CID 56637927) 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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid is O=c1c2ccccc2c(=O)c2c1ccc1nc3c(ccc4c(=O)c5c(S(=O)(=O)O)cccc5c(=O)c43)nc12.
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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid?
The InChIKey is YLUWQGKAYUSOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12N2O7S/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/h1-11H,(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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid has a molecular weight of 520.48 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 8 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),2,4(13),6(11),7,9,14,16,19(28),21,23,25,29-tridecaene-10-sulfonic acid is sourced from PubChem (CID 56637927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).