(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide

C30H27N3O7 — CID 54742644

About (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide

(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide (PubChem CID 54742644) has the molecular formula C30H27N3O7 and a molecular weight of 541.56 g/mol. Its IUPAC name is (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide.

Molecular Properties

• Compound Name: (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
• PubChem CID: 54742644
• Molecular Formula: C30H27N3O7
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.18
• IUPAC Name: (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5cccnc5c4O)[C@H](c4ccccc4)[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H27N3O7/c1-33(2)23-17-12-16-18(13-7-4-3-5-8-13)15-11-14-9-6-10-32-22(14)25(35)19(15)24(34)20(16)27(37)30(17,40)28(38)21(26(23)36)29(31)39/h3-11,16-18,23,34-35,38,40H,12H2,1-2H3,(H2,31,39)/t16-,17+,18+,23+,30+/m1/s1
• InChIKey: RGPSLHGKZKQJPB-ZJAKTBPGSA-N
• XLogP: 2.10
• TPSA: 174.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?

The IUPAC name of (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide (CID 54742644) is (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide.

What is the SMILES notation for (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?

The canonical SMILES for (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5cccnc5c4O)[C@H](c4ccccc4)[C@H]3C[C@@H]12.

What is the InChIKey of (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?

The InChIKey is RGPSLHGKZKQJPB-ZJAKTBPGSA-N. The full InChI is InChI=1S/C30H27N3O7/c1-33(2)23-17-12-16-18(13-7-4-3-5-8-13)15-11-14-9-6-10-32-22(14)25(35)19(15)24(34)20(16)27(37)30(17,40)28(38)21(26(23)36)29(31)39/h3-11,16-18,23,34-35,38,40H,12H2,1-2H3,(H2,31,39)/t16-,17+,18+,23+,30+/m1/s1.

What are the key properties of (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide?

(6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 2.10, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-6-phenyl-6a,7,7a,8-tetrahydro-6H-anthra[2,3-g]quinoline-10-carboxamide is sourced from PubChem (CID 54742644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).