(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H33N3O8 — CID 58461174

About (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58461174) has the molecular formula C31H33N3O8 and a molecular weight of 575.62 g/mol. Its IUPAC name is (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58461174
• Molecular Formula: C31H33N3O8
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.23
• IUPAC Name: (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCc1cc(CCC(=O)c2cccnc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H33N3O8/c1-4-14-10-15(7-8-20(35)16-6-5-9-33-13-16)25(36)22-18(14)11-17-12-19-24(34(2)3)27(38)23(30(32)41)29(40)31(19,42)28(39)21(17)26(22)37/h5-6,9-10,13,17,19,24,36-37,40,42H,4,7-8,11-12H2,1-3H3,(H2,32,41)/t17-,19-,24-,31-/m1/s1
• InChIKey: MIMVKOBVZIHFQJ-CLSNYBMGSA-N
• XLogP: 1.74
• TPSA: 191.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.62
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58461174) is (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCc1cc(CCC(=O)c2cccnc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is MIMVKOBVZIHFQJ-CLSNYBMGSA-N. The full InChI is InChI=1S/C31H33N3O8/c1-4-14-10-15(7-8-20(35)16-6-5-9-33-13-16)25(36)22-18(14)11-17-12-19-24(34(2)3)27(38)23(30(32)41)29(40)31(19,42)28(39)21(17)26(22)37/h5-6,9-10,13,17,19,24,36-37,40,42H,4,7-8,11-12H2,1-3H3,(H2,32,41)/t17-,19-,24-,31-/m1/s1.

What are the key properties of (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 575.62 g/mol, XLogP of 1.74, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,5aS,12aS)-4-(dimethylamino)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(3-oxo-3-pyridin-3-ylpropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58461174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).