6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one

C33H38N2O12 — CID 177209511

About 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one

6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one (PubChem CID 177209511) has the molecular formula C33H38N2O12 and a molecular weight of 654.67 g/mol. Its IUPAC name is 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one.

Molecular Properties

• Compound Name: 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one
• PubChem CID: 177209511
• Molecular Formula: C33H38N2O12
• Molecular Weight: 654.67 g/mol
• Exact Mass: 654.24
• IUPAC Name: 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one
• SMILES: [H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)C(OC1CC2C(OC4C(OC)OCCN24)C(C)O1)CC(O)(C(=O)COC)C3
• InChI: InChI=1S/C33H38N2O12/c1-14-30-17(35-8-9-44-32(43-4)31(35)47-30)10-21(45-14)46-19-12-33(40,20(36)13-41-2)11-16-23(19)29(39)24-25(28(16)38)27(37)15-6-5-7-18(42-3)22(15)26(24)34/h5-7,14,17,19,21,30-32,34,38-40H,8-13H2,1-4H3/b34-26+
• InChIKey: MHDQYHUGEUWNNH-JJNGWGCYSA-N
• XLogP: 1.55
• TPSA: 186.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.67
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one?

The IUPAC name of 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one (CID 177209511) is 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one.

What is the SMILES notation for 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one?

The canonical SMILES for 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one is [H]/N=C1\c2c(OC)cccc2C(=O)c2c(O)c3c(c(O)c21)C(OC1CC2C(OC4C(OC)OCCN24)C(C)O1)CC(O)(C(=O)COC)C3.

What is the InChIKey of 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one?

The InChIKey is MHDQYHUGEUWNNH-JJNGWGCYSA-N. The full InChI is InChI=1S/C33H38N2O12/c1-14-30-17(35-8-9-44-32(43-4)31(35)47-30)10-21(45-14)46-19-12-33(40,20(36)13-41-2)11-16-23(19)29(39)24-25(28(16)38)27(37)15-6-5-7-18(42-3)22(15)26(24)34/h5-7,14,17,19,21,30-32,34,38-40H,8-13H2,1-4H3/b34-26+.

What are the key properties of 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one?

6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one has a molecular weight of 654.67 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8,11-trihydroxy-12-imino-1-methoxy-8-(2-methoxyacetyl)-10-[(10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl)oxy]-9,10-dihydro-7H-tetracen-5-one is sourced from PubChem (CID 177209511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).