10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

C26H20O9 — CID 50925548

IUPAC10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCCc1ccc2c(c1O)C(=O)c1cc3c(c(O)c1C2=O)-c1c(cc(C)c(C(=O)O)c1O)C(O)C3O
InChIInChI=1S/C26H20O9/c1-3-9-4-5-10-17(19(9)27)21(29)13-7-12-16(25(33)18(13)20(10)28)15-11(22(30)23(12)31)6-8(2)14(24(15)32)26(34)35/h4-7,22-23,27,30-33H,3H2,1-2H3,(H,34,35)
InChIKeyGATBAPGKSGYXAR-UHFFFAOYSA-N
MW476.44 g/mol
LogP2.90
Rot. Bonds2

About 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid

10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (PubChem CID 50925548) has the molecular formula C26H20O9 and a molecular weight of 476.44 g/mol. Its IUPAC name is 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.

Molecular Properties

Compound Name10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
PubChem CID50925548
Molecular FormulaC26H20O9
Molecular Weight476.44 g/mol
Exact Mass476.11
IUPAC Name10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
SMILESCCc1ccc2c(c1O)C(=O)c1cc3c(c(O)c1C2=O)-c1c(cc(C)c(C(=O)O)c1O)C(O)C3O
InChIInChI=1S/C26H20O9/c1-3-9-4-5-10-17(19(9)27)21(29)13-7-12-16(25(33)18(13)20(10)28)15-11(22(30)23(12)31)6-8(2)14(24(15)32)26(34)35/h4-7,22-23,27,30-33H,3H2,1-2H3,(H,34,35)
InChIKeyGATBAPGKSGYXAR-UHFFFAOYSA-N
XLogP2.90
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The IUPAC name of 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid (CID 50925548) is 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid.
What is the SMILES notation for 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The canonical SMILES for 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is CCc1ccc2c(c1O)C(=O)c1cc3c(c(O)c1C2=O)-c1c(cc(C)c(C(=O)O)c1O)C(O)C3O.
What is the InChIKey of 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
The InChIKey is GATBAPGKSGYXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O9/c1-3-9-4-5-10-17(19(9)27)21(29)13-7-12-16(25(33)18(13)20(10)28)15-11(22(30)23(12)31)6-8(2)14(24(15)32)26(34)35/h4-7,22-23,27,30-33H,3H2,1-2H3,(H,34,35).
What are the key properties of 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid?
10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid has a molecular weight of 476.44 g/mol, XLogP of 2.90, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-1,5,6,9,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 50925548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).