[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate

C34H46N4O12 — CID 54707191

About [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate

[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate (PubChem CID 54707191) has the molecular formula C34H46N4O12 and a molecular weight of 702.76 g/mol. Its IUPAC name is [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate.

Molecular Properties

• Compound Name: [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate
• PubChem CID: 54707191
• Molecular Formula: C34H46N4O12
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.31
• IUPAC Name: [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate
• SMILES: COCC(=O)OCOC(=O)N(Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2)CC(C)(C)C
• InChI: InChI=1S/C34H46N4O12/c1-33(2,3)14-38(32(46)50-15-49-21(39)13-48-8)12-17-11-20(36(4)5)18-9-16-10-19-25(37(6)7)28(42)24(31(35)45)30(44)34(19,47)29(43)22(16)27(41)23(18)26(17)40/h11,16,19,25,40-41,44,47H,9-10,12-15H2,1-8H3,(H2,35,45)
• InChIKey: DUTPSKSJDUUZIS-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 229.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate?

The IUPAC name of [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate (CID 54707191) is [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate.

What is the SMILES notation for [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate?

The canonical SMILES for [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate is COCC(=O)OCOC(=O)N(Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3CC1C2)CC(C)(C)C.

What is the InChIKey of [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate?

The InChIKey is DUTPSKSJDUUZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O12/c1-33(2,3)14-38(32(46)50-15-49-21(39)13-48-8)12-17-11-20(36(4)5)18-9-16-10-19-25(37(6)7)28(42)24(31(35)45)30(44)34(19,47)29(43)22(16)27(41)23(18)26(17)40/h11,16,19,25,40-41,44,47H,9-10,12-15H2,1-8H3,(H2,35,45).

What are the key properties of [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate?

[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate has a molecular weight of 702.76 g/mol, XLogP of 1.16, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate is sourced from PubChem (CID 54707191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).