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

C27H20O10 — CID 139590141

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

(6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 139590141) has the molecular formula C27H20O10 and a molecular weight of 504.45 g/mol. Its IUPAC name is (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
• PubChem CID: 139590141
• Molecular Formula: C27H20O10
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.11
• IUPAC Name: (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
• SMILES: COc1c2c(c(O)c3c1[C@H](O)Cc1cc(CC(C)=O)c(C(=O)O)c(O)c1-3)C(=O)c1cccc(O)c1C2=O
• InChI: InChI=1S/C27H20O10/c1-9(28)6-10-7-11-8-14(30)18-19(15(11)23(32)16(10)27(35)36)25(34)20-21(26(18)37-2)24(33)17-12(22(20)31)4-3-5-13(17)29/h3-5,7,14,29-30,32,34H,6,8H2,1-2H3,(H,35,36)/t14-/m1/s1
• InChIKey: IKBVYLJFSULGQO-CQSZACIVSA-N
• XLogP: 2.67
• TPSA: 178.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?

The IUPAC name of (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 139590141) is (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

What is the SMILES notation for (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?

The canonical SMILES for (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is COc1c2c(c(O)c3c1[C@H](O)Cc1cc(CC(C)=O)c(C(=O)O)c(O)c1-3)C(=O)c1cccc(O)c1C2=O.

What is the InChIKey of (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?

The InChIKey is IKBVYLJFSULGQO-CQSZACIVSA-N. The full InChI is InChI=1S/C27H20O10/c1-9(28)6-10-7-11-8-14(30)18-19(15(11)23(32)16(10)27(35)36)25(34)20-21(26(18)37-2)24(33)17-12(22(20)31)4-3-5-13(17)29/h3-5,7,14,29-30,32,34H,6,8H2,1-2H3,(H,35,36)/t14-/m1/s1.

What are the key properties of (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?

(6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid has a molecular weight of 504.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-1,6,9,14-tetrahydroxy-7-methoxy-8,13-dioxo-3-(2-oxopropyl)-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 139590141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).