methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate

C36H43N3O10 — CID 134170188

About methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate

methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate (PubChem CID 134170188) has the molecular formula C36H43N3O10 and a molecular weight of 677.75 g/mol. Its IUPAC name is methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate
• PubChem CID: 134170188
• Molecular Formula: C36H43N3O10
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.29
• IUPAC Name: methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate
• SMILES: COC(=O)C(CC(C)C)NCc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
• InChI: InChI=1S/C36H43N3O10/c1-16(2)11-23(35(46)49-6)38-15-17-7-10-25(48-5)20(12-17)19-8-9-24(40)27-21(19)13-18-14-22-29(39(3)4)31(42)28(34(37)45)33(44)36(22,47)32(43)26(18)30(27)41/h7-10,12,16,18,22-23,29,38,40-41,44,47H,11,13-15H2,1-6H3,(H2,37,45)/t18-,22-,23?,29+,36-/m0/s1
• InChIKey: PNJYDSOXTVNSRC-LFPLILLHSA-N
• XLogP: 2.32
• TPSA: 208.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate?

The IUPAC name of methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate (CID 134170188) is methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate.

What is the SMILES notation for methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate?

The canonical SMILES for methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.

What is the InChIKey of methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate?

The InChIKey is PNJYDSOXTVNSRC-LFPLILLHSA-N. The full InChI is InChI=1S/C36H43N3O10/c1-16(2)11-23(35(46)49-6)38-15-17-7-10-25(48-5)20(12-17)19-8-9-24(40)27-21(19)13-18-14-22-29(39(3)4)31(42)28(34(37)45)33(44)36(22,47)32(43)26(18)30(27)41/h7-10,12,16,18,22-23,29,38,40-41,44,47H,11,13-15H2,1-6H3,(H2,37,45)/t18-,22-,23?,29+,36-/m0/s1.

What are the key properties of methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate?

methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate has a molecular weight of 677.75 g/mol, XLogP of 2.32, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate is sourced from PubChem (CID 134170188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).