ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate

C36H37N3O9 — CID 58461320

About ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate

ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate (PubChem CID 58461320) has the molecular formula C36H37N3O9 and a molecular weight of 655.70 g/mol. Its IUPAC name is ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate
• PubChem CID: 58461320
• Molecular Formula: C36H37N3O9
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.25
• IUPAC Name: ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate
• SMILES: CCOC(=O)CNCc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)c2ccccc12
• InChI: InChI=1S/C36H37N3O9/c1-4-48-26(41)16-38-15-17-9-10-21(20-8-6-5-7-19(17)20)22-11-12-25(40)28-23(22)13-18-14-24-30(39(2)3)32(43)29(35(37)46)34(45)36(24,47)33(44)27(18)31(28)42/h5-12,18,24,30,38,40,42,45,47H,4,13-16H2,1-3H3,(H2,37,46)/t18-,24-,30?,36-/m1/s1
• InChIKey: SRUGJDOBFZJVKE-KTIOTTAYSA-N
• XLogP: 2.44
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.70
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
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 ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate?

The IUPAC name of ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate (CID 58461320) is ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate is CCOC(=O)CNCc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)c2ccccc12.

What is the InChIKey of ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate?

The InChIKey is SRUGJDOBFZJVKE-KTIOTTAYSA-N. The full InChI is InChI=1S/C36H37N3O9/c1-4-48-26(41)16-38-15-17-9-10-21(20-8-6-5-7-19(17)20)22-11-12-25(40)28-23(22)13-18-14-24-30(39(2)3)32(43)29(35(37)46)34(45)36(24,47)33(44)27(18)31(28)42/h5-12,18,24,30,38,40,42,45,47H,4,13-16H2,1-3H3,(H2,37,46)/t18-,24-,30?,36-/m1/s1.

What are the key properties of ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate?

ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate has a molecular weight of 655.70 g/mol, XLogP of 2.44, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]naphthalen-1-yl]methylamino]acetate is sourced from PubChem (CID 58461320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).