N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide

C31H36N2O10 — CID 3078109

About N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide

N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide (PubChem CID 3078109) has the molecular formula C31H36N2O10 and a molecular weight of 596.63 g/mol. Its IUPAC name is N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 3078109
• Molecular Formula: C31H36N2O10
• Molecular Weight: 596.63 g/mol
• Exact Mass: 596.24
• IUPAC Name: N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide
• SMILES: CCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(/N=C/N(C)C)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C31H36N2O10/c1-6-20(34)31(40)11-16-23(19(12-31)43-21-10-17(32-13-33(3)4)26(35)14(2)42-21)30(39)25-24(28(16)37)27(36)15-8-7-9-18(41-5)22(15)29(25)38/h7-9,13-14,17,19,21,26,35,37,39-40H,6,10-12H2,1-5H3/b32-13+
• InChIKey: JFHTZNBFJNPCOQ-JJKQSNDFSA-N
• XLogP: 2.05
• TPSA: 175.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.63
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide (CID 3078109) is N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide is CCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(/N=C/N(C)C)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide?

The InChIKey is JFHTZNBFJNPCOQ-JJKQSNDFSA-N. The full InChI is InChI=1S/C31H36N2O10/c1-6-20(34)31(40)11-16-23(19(12-31)43-21-10-17(32-13-33(3)4)26(35)14(2)42-21)30(39)25-24(28(16)37)27(36)15-8-7-9-18(41-5)22(15)29(25)38/h7-9,13-14,17,19,21,26,35,37,39-40H,6,10-12H2,1-5H3/b32-13+.

What are the key properties of N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide?

N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide has a molecular weight of 596.63 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-hydroxy-2-methyl-6-[(3,5,12-trihydroxy-10-methoxy-6,11-dioxo-3-propanoyl-2,4-dihydro-1H-tetracen-1-yl)oxy]oxan-4-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 3078109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).