19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid

C24H11N3O7S — CID 18788010

IUPAC19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c1nc3c(ccc4ccc([N+](=O)[O-])cc43)nc21
InChIInChI=1S/C24H11N3O7S/c28-23-13-3-1-2-4-14(13)24(29)19-16(23)10-18(35(32,33)34)21-22(19)25-17-8-6-11-5-7-12(27(30)31)9-15(11)20(17)26-21/h1-10H,(H,32,33,34)
InChIKeyXPBIAVOQJAPCDJ-UHFFFAOYSA-N
MW485.43 g/mol
LogP3.87
Rot. Bonds2

About 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid

19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid (PubChem CID 18788010) has the molecular formula C24H11N3O7S and a molecular weight of 485.43 g/mol. Its IUPAC name is 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid.

Molecular Properties

Compound Name19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid
PubChem CID18788010
Molecular FormulaC24H11N3O7S
Molecular Weight485.43 g/mol
Exact Mass485.03
IUPAC Name19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid
SMILESO=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c1nc3c(ccc4ccc([N+](=O)[O-])cc43)nc21
InChIInChI=1S/C24H11N3O7S/c28-23-13-3-1-2-4-14(13)24(29)19-16(23)10-18(35(32,33)34)21-22(19)25-17-8-6-11-5-7-12(27(30)31)9-15(11)20(17)26-21/h1-10H,(H,32,33,34)
InChIKeyXPBIAVOQJAPCDJ-UHFFFAOYSA-N
XLogP3.87
TPSA157.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 53.87
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid?
The IUPAC name of 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid (CID 18788010) is 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid.
What is the SMILES notation for 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid?
The canonical SMILES for 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid is O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c1nc3c(ccc4ccc([N+](=O)[O-])cc43)nc21.
What is the InChIKey of 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid?
The InChIKey is XPBIAVOQJAPCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11N3O7S/c28-23-13-3-1-2-4-14(13)24(29)19-16(23)10-18(35(32,33)34)21-22(19)25-17-8-6-11-5-7-12(27(30)31)9-15(11)20(17)26-21/h1-10H,(H,32,33,34).
What are the key properties of 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid?
19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid has a molecular weight of 485.43 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-nitro-3,10-dioxo-15,26-diazahexacyclo[12.12.0.02,11.04,9.016,25.017,22]hexacosa-1,4,6,8,11,13,15,17(22),18,20,23,25-dodecaene-13-sulfonic acid is sourced from PubChem (CID 18788010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).