[9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate

C28H32N2O11 — CID 54683182

About [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate

[9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate (PubChem CID 54683182) has the molecular formula C28H32N2O11 and a molecular weight of 572.57 g/mol. Its IUPAC name is [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate.

Molecular Properties

• Compound Name: [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate
• PubChem CID: 54683182
• Molecular Formula: C28H32N2O11
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.20
• IUPAC Name: [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate
• SMILES: CCC(=O)Oc1cccc2c1C(O)=C1C(=O)C3(OC(=O)CC)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2(C)O
• InChI: InChI=1S/C28H32N2O11/c1-6-13(31)40-12-10-8-9-11-15(12)21(33)16-18(27(11,3)39)23(35)19-20(30(4)5)22(34)17(26(29)38)25(37)28(19,24(16)36)41-14(32)7-2/h8-10,18-20,23,33,35,37,39H,6-7H2,1-5H3,(H2,29,38)
• InChIKey: BTJSJSBQJAWTLA-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 213.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate?

The IUPAC name of [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate (CID 54683182) is [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate.

What is the SMILES notation for [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate?

The canonical SMILES for [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate is CCC(=O)Oc1cccc2c1C(O)=C1C(=O)C3(OC(=O)CC)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2(C)O.

What is the InChIKey of [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate?

The InChIKey is BTJSJSBQJAWTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O11/c1-6-13(31)40-12-10-8-9-11-15(12)21(33)16-18(27(11,3)39)23(35)19-20(30(4)5)22(34)17(26(29)38)25(37)28(19,24(16)36)41-14(32)7-2/h8-10,18-20,23,33,35,37,39H,6-7H2,1-5H3,(H2,29,38).

What are the key properties of [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate?

[9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate has a molecular weight of 572.57 g/mol, XLogP of 0.17, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [9-carbamoyl-7-(dimethylamino)-5,6,10,12-tetrahydroxy-5-methyl-8,11-dioxo-10a-propanoyloxy-5a,6,6a,7-tetrahydrotetracen-1-yl] propanoate is sourced from PubChem (CID 54683182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).