[[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate

C36H50N4O11 — CID 54687899

About [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate

[[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate (PubChem CID 54687899) has the molecular formula C36H50N4O11 and a molecular weight of 714.81 g/mol. Its IUPAC name is [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate
• PubChem CID: 54687899
• Molecular Formula: C36H50N4O11
• Molecular Weight: 714.81 g/mol
• Exact Mass: 714.35
• IUPAC Name: [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate
• SMILES: CN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C36H50N4O11/c1-34(2,3)15-40(33(48)51-16-50-32(47)35(4,5)6)14-18-13-21(38(7)8)19-11-17-12-20-25(39(9)10)28(43)24(31(37)46)30(45)36(20,49)29(44)22(17)27(42)23(19)26(18)41/h13,17,20,25,41-42,45,49H,11-12,14-16H2,1-10H3,(H2,37,46)/t17-,20-,25-,36-/m0/s1
• InChIKey: OUSWLQYIASQOMQ-STAXLMBESA-N
• XLogP: 2.56
• TPSA: 220.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.81
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate?

The IUPAC name of [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate (CID 54687899) is [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate.

What is the SMILES notation for [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate?

The canonical SMILES for [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate is CN(C)c1cc(CN(CC(C)(C)C)C(=O)OCOC(=O)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate?

The InChIKey is OUSWLQYIASQOMQ-STAXLMBESA-N. The full InChI is InChI=1S/C36H50N4O11/c1-34(2,3)15-40(33(48)51-16-50-32(47)35(4,5)6)14-18-13-21(38(7)8)19-11-17-12-20-25(39(9)10)28(43)24(31(37)46)30(45)36(20,49)29(44)22(17)27(42)23(19)26(18)41/h13,17,20,25,41-42,45,49H,11-12,14-16H2,1-10H3,(H2,37,46)/t17-,20-,25-,36-/m0/s1.

What are the key properties of [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate?

[[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate has a molecular weight of 714.81 g/mol, XLogP of 2.56, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(5aR,6aS,7S,10aR)-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 2,2-dimethylpropanoate is sourced from PubChem (CID 54687899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).