[2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

C27H33N3O9 — CID 72658136

About [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate

[2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (PubChem CID 72658136) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

Molecular Properties

• Compound Name: [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• PubChem CID: 72658136
• Molecular Formula: C27H33N3O9
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.22
• IUPAC Name: [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• SMILES: CCC(=O)OC1C2C(=C(O)c3c(O)ccc(N(C)C)c3C2C)C(=O)C2(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C12
• InChI: InChI=1S/C27H33N3O9/c1-7-13(32)39-23-15-10(2)14-11(29(3)4)8-9-12(31)16(14)21(33)17(15)24(35)27(38)19(23)20(30(5)6)22(34)18(25(27)36)26(28)37/h8-10,15,19-20,23,31,33,36,38H,7H2,1-6H3,(H2,28,37)
• InChIKey: HOIMICFKGYTWTQ-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The IUPAC name of [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (CID 72658136) is [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

What is the SMILES notation for [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The canonical SMILES for [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is CCC(=O)OC1C2C(=C(O)c3c(O)ccc(N(C)C)c3C2C)C(=O)C2(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C12.

What is the InChIKey of [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The InChIKey is HOIMICFKGYTWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O9/c1-7-13(32)39-23-15-10(2)14-11(29(3)4)8-9-12(31)16(14)21(33)17(15)24(35)27(38)19(23)20(30(5)6)22(34)18(25(27)36)26(28)37/h8-10,15,19-20,23,31,33,36,38H,7H2,1-6H3,(H2,28,37).

What are the key properties of [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

[2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate has a molecular weight of 543.57 g/mol, XLogP of 0.52, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamoyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is sourced from PubChem (CID 72658136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).