(1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione

C23H27NO9 — CID 50990267

About (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione

(1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione (PubChem CID 50990267) has the molecular formula C23H27NO9 and a molecular weight of 461.47 g/mol. Its IUPAC name is (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione.

Molecular Properties

• Compound Name: (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione
• PubChem CID: 50990267
• Molecular Formula: C23H27NO9
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.17
• IUPAC Name: (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione
• SMILES: CC(=O)C1=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C(O)C2C(N(C)C)C1=O
• InChI: InChI=1S/C23H27NO9/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26/h5-7,13-16,19,21,26,29-33H,1-4H3/t13?,14-,15?,16?,19?,21?,22-,23-/m1/s1
• InChIKey: FDAKNNOIGRUPGJ-GOVBTDGCSA-N
• XLogP: -0.97
• TPSA: 175.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	-0.97
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 (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione?

The IUPAC name of (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione (CID 50990267) is (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione.

What is the SMILES notation for (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione?

The canonical SMILES for (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione is CC(=O)C1=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C(O)C2C(N(C)C)C1=O.

What is the InChIKey of (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione?

The InChIKey is FDAKNNOIGRUPGJ-GOVBTDGCSA-N. The full InChI is InChI=1S/C23H27NO9/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26/h5-7,13-16,19,21,26,29-33H,1-4H3/t13?,14-,15?,16?,19?,21?,22-,23-/m1/s1.

What are the key properties of (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione?

(1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione has a molecular weight of 461.47 g/mol, XLogP of -0.97, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,11S,11aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione is sourced from PubChem (CID 50990267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).