13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid

C24H10O11S — CID 12714695

IUPAC13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)cc5c(c6c(cc(C(=O)O)c1c26)OS5(=O)=O)c43
InChIInChI=1S/C24H10O11S/c25-21(26)9-3-1-7-8-2-4-10(22(27)28)16-12(24(31)32)6-14-20(18(8)16)19-13(35-36(14,33)34)5-11(23(29)30)15(9)17(7)19/h1-6H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyPNWGUAIKQHORDY-UHFFFAOYSA-N
MW506.40 g/mol
LogP3.61
Rot. Bonds4

About 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid

13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid (PubChem CID 12714695) has the molecular formula C24H10O11S and a molecular weight of 506.40 g/mol. Its IUPAC name is 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid.

Molecular Properties

Compound Name13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid
PubChem CID12714695
Molecular FormulaC24H10O11S
Molecular Weight506.40 g/mol
Exact Mass505.99
IUPAC Name13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid
SMILESO=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)cc5c(c6c(cc(C(=O)O)c1c26)OS5(=O)=O)c43
InChIInChI=1S/C24H10O11S/c25-21(26)9-3-1-7-8-2-4-10(22(27)28)16-12(24(31)32)6-14-20(18(8)16)19-13(35-36(14,33)34)5-11(23(29)30)15(9)17(7)19/h1-6H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyPNWGUAIKQHORDY-UHFFFAOYSA-N
XLogP3.61
TPSA192.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-Hydroxy-8-(2-methylprop-2-enoyl)pyrene-1,3-disulfonic acid
CID 11775186
4-(4-Fluorophenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434642
6,12-Disulfoperylenetetra-carboxylic acid
CID 129772799
CGH7-05A 1-naphthyl-SO3-C6H3(2-Me)(4-COOH) CH7-04 from Acetone/Hexanes
CID 168350102
7H-Benz(de)anthracene-9-sulfonic acid, 3-hydroxy-7-oxo-, sodium salt
CID 23688074
Kkcfmtraigeinq-uhfffaoysa-
CID 12714697
1-Hydroxyperylene-3,4,9,10-tetracarboxylic acid
CID 12714696
4-(8-Hydroxy-6-sulfonaphthalen-2-yl)benzoic acid
CID 17865736
4-(4-Methylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434611
4-Naphthalen-2-yloxysulfonylphthalic acid
CID 21434619
4-Naphthalen-2-yloxysulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434621
4-(2,4-Dimethylphenoxy)sulfonylnaphthalene-1,8-dicarboxylic acid
CID 21434624

Frequently Asked Questions

What is the IUPAC name of 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid?
The IUPAC name of 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid (CID 12714695) is 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid.
What is the SMILES notation for 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid?
The canonical SMILES for 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid is O=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)cc5c(c6c(cc(C(=O)O)c1c26)OS5(=O)=O)c43.
What is the InChIKey of 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid?
The InChIKey is PNWGUAIKQHORDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10O11S/c25-21(26)9-3-1-7-8-2-4-10(22(27)28)16-12(24(31)32)6-14-20(18(8)16)19-13(35-36(14,33)34)5-11(23(29)30)15(9)17(7)19/h1-6H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid?
13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid has a molecular weight of 506.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dioxo-12-oxa-13λ6-thiahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-7,9,16,18-tetracarboxylic acid is sourced from PubChem (CID 12714695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).