3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide

C30H35N3O8 — CID 118083328

About 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide

3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 118083328) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 118083328
• Molecular Formula: C30H35N3O8
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CN(C)CCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@@H](CCO)[C@@](O)(C(=O)CC(N)=O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C30H35N3O8/c1-33(2)10-9-32-29(40)17-5-3-4-16(12-17)20-6-7-22(35)26-21(20)14-18-13-19(8-11-34)30(41,23(36)15-24(31)37)28(39)25(18)27(26)38/h3-7,12,18-19,34-35,38,41H,8-11,13-15H2,1-2H3,(H2,31,37)(H,32,40)/t18-,19-,30-/m1/s1
• InChIKey: NBXPMKNVXUVKDA-FWIXPWDUSA-N
• XLogP: 0.94
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 118083328) is 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@@H](CCO)[C@@](O)(C(=O)CC(N)=O)C(=O)C2=C3O)c1.

What is the InChIKey of 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is NBXPMKNVXUVKDA-FWIXPWDUSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-33(2)10-9-32-29(40)17-5-3-4-16(12-17)20-6-7-22(35)26-21(20)14-18-13-19(8-11-34)30(41,23(36)15-24(31)37)28(39)25(18)27(26)38/h3-7,12,18-19,34-35,38,41H,8-11,13-15H2,1-2H3,(H2,31,37)(H,32,40)/t18-,19-,30-/m1/s1.

What are the key properties of 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?

3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 565.62 g/mol, XLogP of 0.94, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R,7S,8aR)-6-(3-amino-3-oxopropanoyl)-4,6,10-trihydroxy-7-(2-hydroxyethyl)-5-oxo-7,8,8a,9-tetrahydroanthracen-1-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 118083328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).