(4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H32N2O8 — CID 140506135

About (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140506135) has the molecular formula C31H32N2O8 and a molecular weight of 560.60 g/mol. Its IUPAC name is (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140506135
• Molecular Formula: C31H32N2O8
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22
• IUPAC Name: (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)c1ccc(-c2ccc3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](C)[C@@H]2[C@H]3C)cc1
• InChI: InChI=1S/C31H32N2O8/c1-12-17-10-11-18(16-8-6-15(7-9-16)14(3)34)25(35)20(17)26(36)21-19(12)13(2)23-24(33(4)5)27(37)22(30(32)40)29(39)31(23,41)28(21)38/h6-13,19,23-24,35-36,39,41H,1-5H3,(H2,32,40)/t12-,13-,19-,23-,24-,31-/m0/s1
• InChIKey: HTQWZHZWUUOYQN-QHBONALXSA-N
• XLogP: 2.64
• TPSA: 178.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140506135) is (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)c1ccc(-c2ccc3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](C)[C@@H]2[C@H]3C)cc1.

What is the InChIKey of (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is HTQWZHZWUUOYQN-QHBONALXSA-N. The full InChI is InChI=1S/C31H32N2O8/c1-12-17-10-11-18(16-8-6-15(7-9-16)14(3)34)25(35)20(17)26(36)21-19(12)13(2)23-24(33(4)5)27(37)22(30(32)40)29(39)31(23,41)28(21)38/h6-13,19,23-24,35-36,39,41H,1-5H3,(H2,32,40)/t12-,13-,19-,23-,24-,31-/m0/s1.

What are the key properties of (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 560.60 g/mol, XLogP of 2.64, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5S,5aR,6R,12aR)-9-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-5,6-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140506135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).