methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate

C29H29N3O9 — CID 123675988

About methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate

methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate (PubChem CID 123675988) has the molecular formula C29H29N3O9 and a molecular weight of 563.56 g/mol. Its IUPAC name is methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate.

Molecular Properties

• Compound Name: methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate
• PubChem CID: 123675988
• Molecular Formula: C29H29N3O9
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.19
• IUPAC Name: methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate
• SMILES: COC(=O)c1cc(N)cc(-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)C2C3=O)c1
• InChI: InChI=1S/C29H29N3O9/c1-32(2)22-17-10-12-9-16-15(11-6-13(28(39)41-3)8-14(30)7-11)4-5-18(33)20(16)23(34)19(12)25(36)29(17,40)26(37)21(24(22)35)27(31)38/h4-8,12,17,19,21-22,33,40H,9-10,30H2,1-3H3,(H2,31,38)/t12-,17-,19?,21?,22?,29-/m1/s1
• InChIKey: QOHUUMURDQJKDB-ZIYYEGKUSA-N
• XLogP: -0.10
• TPSA: 207.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate?

The IUPAC name of methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate (CID 123675988) is methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate.

What is the SMILES notation for methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate?

The canonical SMILES for methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate is COC(=O)c1cc(N)cc(-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)C2C3=O)c1.

What is the InChIKey of methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate?

The InChIKey is QOHUUMURDQJKDB-ZIYYEGKUSA-N. The full InChI is InChI=1S/C29H29N3O9/c1-32(2)22-17-10-12-9-16-15(11-6-13(28(39)41-3)8-14(30)7-11)4-5-18(33)20(16)23(34)19(12)25(36)29(17,40)26(37)21(24(22)35)27(31)38/h4-8,12,17,19,21-22,33,40H,9-10,30H2,1-3H3,(H2,31,38)/t12-,17-,19?,21?,22?,29-/m1/s1.

What are the key properties of methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate?

methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate has a molecular weight of 563.56 g/mol, XLogP of -0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate is sourced from PubChem (CID 123675988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).