(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C26H29N3O8 — CID 145496359

About (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 145496359) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• PubChem CID: 145496359
• Molecular Formula: C26H29N3O8
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
• SMILES: CC(=O)NCCC(=O)c1ccc(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
• InChI: InChI=1S/C26H29N3O8/c1-10(30)28-7-6-15(31)12-4-5-16(32)18-13(12)8-11-9-14-19(23(34)17(11)22(18)33)24(35)20(26(27)37)25(36)21(14)29(2)3/h4-5,11,14,19,21,32-33,36H,6-9H2,1-3H3,(H2,27,37)(H,28,30)/t11?,14?,19?,21-/m0/s1
• InChIKey: MUOGWXJCBNXYPH-TWPHUZIFSA-N
• XLogP: 0.56
• TPSA: 187.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 145496359) is (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CC(=O)NCCC(=O)c1ccc(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O.

What is the InChIKey of (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

The InChIKey is MUOGWXJCBNXYPH-TWPHUZIFSA-N. The full InChI is InChI=1S/C26H29N3O8/c1-10(30)28-7-6-15(31)12-4-5-16(32)18-13(12)8-11-9-14-19(23(34)17(11)22(18)33)24(35)20(26(27)37)25(36)21(14)29(2)3/h4-5,11,14,19,21,32-33,36H,6-9H2,1-3H3,(H2,27,37)(H,28,30)/t11?,14?,19?,21-/m0/s1.

What are the key properties of (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?

(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 0.56, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 145496359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).