2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate

C35H49NO5 — CID 118015910

About 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate

2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate (PubChem CID 118015910) has the molecular formula C35H49NO5 and a molecular weight of 563.78 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate
• PubChem CID: 118015910
• Molecular Formula: C35H49NO5
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.36
• IUPAC Name: 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate
• SMILES: CC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(N(C)C)cc(CC(=O)OCC(C)(C)C)c(C)c4C(=O)C3C(C)C2(C)C1=O
• InChI: InChI=1S/C35H49NO5/c1-19-15-34(9)17-33(8)16-24-25(36(11)12)13-23(14-26(38)41-18-32(5,6)7)20(2)28(24)30(39)29(33)21(3)35(34,10)31(40)27(19)22(4)37/h13,21,29H,14-18H2,1-12H3
• InChIKey: HUKBFGVVNZEFFQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 80.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate?

The IUPAC name of 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate (CID 118015910) is 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate?

The canonical SMILES for 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate is CC(=O)C1=C(C)CC2(C)CC3(C)Cc4c(N(C)C)cc(CC(=O)OCC(C)(C)C)c(C)c4C(=O)C3C(C)C2(C)C1=O.

What is the InChIKey of 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate?

The InChIKey is HUKBFGVVNZEFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO5/c1-19-15-34(9)17-33(8)16-24-25(36(11)12)13-23(14-26(38)41-18-32(5,6)7)20(2)28(24)30(39)29(33)21(3)35(34,10)31(40)27(19)22(4)37/h13,21,29H,14-18H2,1-12H3.

What are the key properties of 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate?

2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate has a molecular weight of 563.78 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate is sourced from PubChem (CID 118015910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).