8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid

C44H21NO11 — CID 157483526

IUPAC8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-n2c(=O)c3ccc4oc5ccccc5c5ccc(c2=O)c3c45)c1.O=c1oc(=O)c2ccc3c4ccccc4oc4ccc1c2c43
InChIInChI=1S/C26H13NO7.C18H8O4/c28-23-17-6-5-16-15-3-1-2-4-19(15)34-20-8-7-18(21(17)22(16)20)24(29)27(23)14-10-12(25(30)31)9-13(11-14)26(32)33;19-17-11-6-5-10-9-3-1-2-4-13(9)21-14-8-7-12(18(20)22-17)15(11)16(10)14/h1-11H,(H,30,31)(H,32,33);1-8H
InChIKeyBWKYTMMPYMQZRL-UHFFFAOYSA-N
MW739.65 g/mol
LogP7.88
Rot. Bonds3

About 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid

8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid (PubChem CID 157483526) has the molecular formula C44H21NO11 and a molecular weight of 739.65 g/mol. Its IUPAC name is 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid
PubChem CID157483526
Molecular FormulaC44H21NO11
Molecular Weight739.65 g/mol
Exact Mass739.11
IUPAC Name8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-n2c(=O)c3ccc4oc5ccccc5c5ccc(c2=O)c3c45)c1.O=c1oc(=O)c2ccc3c4ccccc4oc4ccc1c2c43
InChIInChI=1S/C26H13NO7.C18H8O4/c28-23-17-6-5-16-15-3-1-2-4-19(15)34-20-8-7-18(21(17)22(16)20)24(29)27(23)14-10-12(25(30)31)9-13(11-14)26(32)33;19-17-11-6-5-10-9-3-1-2-4-13(9)21-14-8-7-12(18(20)22-17)15(11)16(10)14/h1-11H,(H,30,31)(H,32,33);1-8H
InChIKeyBWKYTMMPYMQZRL-UHFFFAOYSA-N
XLogP7.88
TPSA187.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.65
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid
CID 23517659
4-hydroxy-8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-13,15-dione
CID 143335534
6-oxobenzo[c]chromene-3-carboxylic acid
CID 20530939
1-chloro-9-oxoxanthene-3-carboxylic acid
CID 141148517
3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 126737864
6-oxobenzo[c]chromene-7-carboxylic acid
CID 14083219
carbon dioxide;9-oxoxanthene-3-carboxylic acid
CID 158563906
8-dibenzofuran-2-yl-3-(9-phenylcarbazol-2-yl)benzo[c]chromen-6-one
CID 121242474
9,20-dioxaheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3(8),4,6,10,12,14(28),15,17,19(27),21,23,25-tridecaene-5,16-dicarboxylic acid
CID 53382115
[4-(dibenzofuran-2-carbonyl)phenyl]-dibenzofuran-2-ylmethanone
CID 71375763
dibenzofuran-3-carboxylate
CID 51860493
2-(4-methyl-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaen-14-yl)acetic acid
CID 164906831

Frequently Asked Questions

What is the IUPAC name of 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid (CID 157483526) is 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-n2c(=O)c3ccc4oc5ccccc5c5ccc(c2=O)c3c45)c1.O=c1oc(=O)c2ccc3c4ccccc4oc4ccc1c2c43.
What is the InChIKey of 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is BWKYTMMPYMQZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13NO7.C18H8O4/c28-23-17-6-5-16-15-3-1-2-4-19(15)34-20-8-7-18(21(17)22(16)20)24(29)27(23)14-10-12(25(30)31)9-13(11-14)26(32)33;19-17-11-6-5-10-9-3-1-2-4-13(9)21-14-8-7-12(18(20)22-17)15(11)16(10)14/h1-11H,(H,30,31)(H,32,33);1-8H.
What are the key properties of 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid?
8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 739.65 g/mol, XLogP of 7.88, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 157483526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).