2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid

C29H25NO12 — CID 5229702

IUPAC2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(O)c3c(c(OC)c1C2=O)C(O)C(O)c1cc(C)c(C(=O)NC(C)C(=O)O)c(O)c1-3
InChIInChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)
InChIKeyGRWBRZRHHYOYGA-UHFFFAOYSA-N
MW579.51 g/mol
LogP1.85
Rot. Bonds5

About 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid

2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid (PubChem CID 5229702) has the molecular formula C29H25NO12 and a molecular weight of 579.51 g/mol. Its IUPAC name is 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
PubChem CID5229702
Molecular FormulaC29H25NO12
Molecular Weight579.51 g/mol
Exact Mass579.14
IUPAC Name2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid
SMILESCOc1cc(O)c2c(c1)C(=O)c1c(O)c3c(c(OC)c1C2=O)C(O)C(O)c1cc(C)c(C(=O)NC(C)C(=O)O)c(O)c1-3
InChIInChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)
InChIKeyGRWBRZRHHYOYGA-UHFFFAOYSA-N
XLogP1.85
TPSA220.15 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 51.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid (CID 5229702) is 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid is COc1cc(O)c2c(c1)C(=O)c1c(O)c3c(c(OC)c1C2=O)C(O)C(O)c1cc(C)c(C(=O)NC(C)C(=O)O)c(O)c1-3.
What is the InChIKey of 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid?
The InChIKey is GRWBRZRHHYOYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40).
What are the key properties of 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid?
2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid has a molecular weight of 579.51 g/mol, XLogP of 1.85, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5,6,9,14-pentahydroxy-7,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 5229702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).