1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

C27H20O11 — CID 156581963

IUPAC1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCOc1cc(O)c2c(c1O)C(=O)c1c(O)c3c(c(O)c1C2=O)CCc1cc(CC(C)=O)c(C(=O)O)c(O)c1-3
InChIInChI=1S/C27H20O11/c1-8(28)5-10-6-9-3-4-11-16(14(9)23(32)15(10)27(36)37)24(33)20-19(21(11)30)25(34)17-12(29)7-13(38-2)22(31)18(17)26(20)35/h6-7,29-33H,3-5H2,1-2H3,(H,36,37)
InChIKeyUGHQOOSSORTPDY-UHFFFAOYSA-N
MW520.45 g/mol
LogP2.59
Rot. Bonds4

About 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 156581963) has the molecular formula C27H20O11 and a molecular weight of 520.45 g/mol. Its IUPAC name is 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

Molecular Properties

Compound Name1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
PubChem CID156581963
Molecular FormulaC27H20O11
Molecular Weight520.45 g/mol
Exact Mass520.10
IUPAC Name1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCOc1cc(O)c2c(c1O)C(=O)c1c(O)c3c(c(O)c1C2=O)CCc1cc(CC(C)=O)c(C(=O)O)c(O)c1-3
InChIInChI=1S/C27H20O11/c1-8(28)5-10-6-9-3-4-11-16(14(9)23(32)15(10)27(36)37)24(33)20-19(21(11)30)25(34)17-12(29)7-13(38-2)22(31)18(17)26(20)35/h6-7,29-33H,3-5H2,1-2H3,(H,36,37)
InChIKeyUGHQOOSSORTPDY-UHFFFAOYSA-N
XLogP2.59
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.45
LogP ≤ 52.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The IUPAC name of 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 156581963) is 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.
What is the SMILES notation for 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The canonical SMILES for 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is COc1cc(O)c2c(c1O)C(=O)c1c(O)c3c(c(O)c1C2=O)CCc1cc(CC(C)=O)c(C(=O)O)c(O)c1-3.
What is the InChIKey of 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The InChIKey is UGHQOOSSORTPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O11/c1-8(28)5-10-6-9-3-4-11-16(14(9)23(32)15(10)27(36)37)24(33)20-19(21(11)30)25(34)17-12(29)7-13(38-2)22(31)18(17)26(20)35/h6-7,29-33H,3-5H2,1-2H3,(H,36,37).
What are the key properties of 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid has a molecular weight of 520.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,9,12,14-pentahydroxy-11-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 156581963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).