[(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]carbamoyloxymethyl 3,5-dimethylbenzoate

C34H38N4O11 — CID 54683208

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]carbamoyloxymethyl 3,5-dimethylbenzoate

[(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]carbamoyloxymethyl 3,5-dimethylbenzoate (PubChem CID 54683208) has the molecular formula C34H38N4O11 and a molecular weight of 678.70 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]carbamoyloxymethyl 3,5-dimethylbenzoate.

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]carbamoyloxymethyl 3,5-dimethylbenzoate
• PubChem CID: 54683208
• Molecular Formula: C34H38N4O11
• Molecular Weight: 678.70 g/mol
• Exact Mass: 678.25
• 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]carbamoyloxymethyl 3,5-dimethylbenzoate
• SMILES: Cc1cc(C)cc(C(=O)OCOC(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1
• InChI: InChI=1S/C34H38N4O11/c1-14-7-15(2)9-17(8-14)32(45)48-13-49-33(46)36-20-12-21(37(3)4)18-10-16-11-19-25(38(5)6)28(41)24(31(35)44)30(43)34(19,47)29(42)22(16)27(40)23(18)26(20)39/h7-9,12,16,19,25,39-40,43,47H,10-11,13H2,1-6H3,(H2,35,44)(H,36,46)/t16-,19-,25-,34-/m0/s1
• InChIKey: ZBXAKCJXZMHRNG-CXBCMVSCSA-N
• XLogP: 2.01
• TPSA: 229.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.70
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', '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]carbamoyloxymethyl 3,5-dimethylbenzoate?

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]carbamoyloxymethyl 3,5-dimethylbenzoate (CID 54683208) 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]carbamoyloxymethyl 3,5-dimethylbenzoate.

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]carbamoyloxymethyl 3,5-dimethylbenzoate?

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]carbamoyloxymethyl 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCOC(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)c1.

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]carbamoyloxymethyl 3,5-dimethylbenzoate?

The InChIKey is ZBXAKCJXZMHRNG-CXBCMVSCSA-N. The full InChI is InChI=1S/C34H38N4O11/c1-14-7-15(2)9-17(8-14)32(45)48-13-49-33(46)36-20-12-21(37(3)4)18-10-16-11-19-25(38(5)6)28(41)24(31(35)44)30(43)34(19,47)29(42)22(16)27(40)23(18)26(20)39/h7-9,12,16,19,25,39-40,43,47H,10-11,13H2,1-6H3,(H2,35,44)(H,36,46)/t16-,19-,25-,34-/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]carbamoyloxymethyl 3,5-dimethylbenzoate?

[(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]carbamoyloxymethyl 3,5-dimethylbenzoate has a molecular weight of 678.70 g/mol, XLogP of 2.01, 7 rotatable bonds, 6 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]carbamoyloxymethyl 3,5-dimethylbenzoate is sourced from PubChem (CID 54683208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).