(6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide

C25H29N3O9 — CID 67474478

About (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide

(6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide (PubChem CID 67474478) has the molecular formula C25H29N3O9 and a molecular weight of 515.52 g/mol. Its IUPAC name is (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide.

Molecular Properties

• Compound Name: (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide
• PubChem CID: 67474478
• Molecular Formula: C25H29N3O9
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.19
• IUPAC Name: (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide
• SMILES: C[C@H]1c2c(C(=O)N(C)C)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C25H29N3O9/c1-8-11-9(24(36)28(4)5)6-7-10(29)13(11)18(30)14-12(8)19(31)16-17(27(2)3)20(32)15(23(26)35)22(34)25(16,37)21(14)33/h6-8,12,16-17,19,29-31,34,37H,1-5H3,(H2,26,35)/t8-,12+,16+,17-,19-,25-/m0/s1
• InChIKey: UBBJSNCSHFKXOK-XHKBRPRWSA-N
• XLogP: -0.80
• TPSA: 201.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide?

The IUPAC name of (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide (CID 67474478) is (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide.

What is the SMILES notation for (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide?

The canonical SMILES for (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide is C[C@H]1c2c(C(=O)N(C)C)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide?

The InChIKey is UBBJSNCSHFKXOK-XHKBRPRWSA-N. The full InChI is InChI=1S/C25H29N3O9/c1-8-11-9(24(36)28(4)5)6-7-10(29)13(11)18(30)14-12(8)19(31)16-17(27(2)3)20(32)15(23(26)35)22(34)25(16,37)21(14)33/h6-8,12,16-17,19,29-31,34,37H,1-5H3,(H2,26,35)/t8-,12+,16+,17-,19-,25-/m0/s1.

What are the key properties of (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide?

(6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide has a molecular weight of 515.52 g/mol, XLogP of -0.80, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10S,10aR,11S,11aR,12R)-10-(dimethylamino)-4,5,6a,7,11-pentahydroxy-1-N,1-N,12-trimethyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1,8-dicarboxamide is sourced from PubChem (CID 67474478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).