(4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H35N3O8 — CID 54749619

About (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54749619) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54749619
• Molecular Formula: C32H35N3O8
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.24
• IUPAC Name: (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C32H35N3O8/c1-4-5-11-34-31(42)16-8-6-7-15(12-16)18-9-10-21(36)23-19(18)13-17-14-20-25(35(2)3)27(38)24(30(33)41)29(40)32(20,43)28(39)22(17)26(23)37/h6-10,12,17,20,25,36-37,40,43H,4-5,11,13-14H2,1-3H3,(H2,33,41)(H,34,42)/t17-,20-,25-,32-/m0/s1
• InChIKey: YASDSQJJDKYBCC-XORHTJMDSA-N
• XLogP: 2.16
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54749619) is (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCNC(=O)c1cccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.

What is the InChIKey of (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is YASDSQJJDKYBCC-XORHTJMDSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-4-5-11-34-31(42)16-8-6-7-15(12-16)18-9-10-21(36)23-19(18)13-17-14-20-25(35(2)3)27(38)24(30(33)41)29(40)32(20,43)28(39)22(17)26(23)37/h6-10,12,17,20,25,36-37,40,43H,4-5,11,13-14H2,1-3H3,(H2,33,41)(H,34,42)/t17-,20-,25-,32-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 2.16, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54749619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).