1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid

C33H31N3O15 — CID 173048051

About 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid

1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid (PubChem CID 173048051) has the molecular formula C33H31N3O15 and a molecular weight of 709.62 g/mol. Its IUPAC name is 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid.

Molecular Properties

• Compound Name: 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid
• PubChem CID: 173048051
• Molecular Formula: C33H31N3O15
• Molecular Weight: 709.62 g/mol
• Exact Mass: 709.18
• IUPAC Name: 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid
• SMILES: COC1C(=NO)C(OC)C(NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(=NO)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2=O)OC1C
• InChI: InChI=1S/C33H31N3O15/c1-10-6-12-7-17(35-46)33(50-5)29(42)20-14(28(41)32(33,45)21(12)25(40)18(10)31(43)44)8-13-19(24(20)39)16(37)9-15(23(13)38)34-30-27(49-4)22(36-47)26(48-3)11(2)51-30/h6,8-9,11,26-27,30,34,39-40,45-47H,7H2,1-5H3,(H,43,44)
• InChIKey: LLWNZBQYHPRYDK-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 280.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.62
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid?

The IUPAC name of 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid (CID 173048051) is 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid.

What is the SMILES notation for 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid?

The canonical SMILES for 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid is COC1C(=NO)C(OC)C(NC2=CC(=O)c3c(cc4c(c3O)C(=O)C3(OC)C(=NO)Cc5cc(C)c(C(=O)O)c(O)c5C3(O)C4=O)C2=O)OC1C.

What is the InChIKey of 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid?

The InChIKey is LLWNZBQYHPRYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O15/c1-10-6-12-7-17(35-46)33(50-5)29(42)20-14(28(41)32(33,45)21(12)25(40)18(10)31(43)44)8-13-19(24(20)39)16(37)9-15(23(13)38)34-30-27(49-4)22(36-47)26(48-3)11(2)51-30/h6,8-9,11,26-27,30,34,39-40,45-47H,7H2,1-5H3,(H,43,44).

What are the key properties of 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid?

1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid has a molecular weight of 709.62 g/mol, XLogP of 0.60, 6 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8,14a-trihydroxy-6-hydroxyimino-11-[(4-hydroxyimino-3,5-dimethoxy-6-methyloxan-2-yl)amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-5H-benzo[a]tetracene-2-carboxylic acid is sourced from PubChem (CID 173048051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).