(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H30N4O8 — CID 163593987

About (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 163593987) has the molecular formula C25H30N4O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 163593987
• Molecular Formula: C25H30N4O8
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.21
• IUPAC Name: (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)C3CC1C2
• InChI: InChI=1S/C25H30N4O8/c1-9(30)27-13-8-14(28(2)3)11-6-10-7-12-18(29(4)5)21(33)17(24(26)36)23(35)25(12,37)22(34)15(10)20(32)16(11)19(13)31/h8,10,12,18,31-32,35,37H,6-7H2,1-5H3,(H2,26,36)(H,27,30)/t10?,12?,18-,25+/m1/s1
• InChIKey: RORBMXPCOWZERZ-KYJZXYQFSA-N
• XLogP: -0.01
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 163593987) is (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)C3CC1C2.

What is the InChIKey of (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is RORBMXPCOWZERZ-KYJZXYQFSA-N. The full InChI is InChI=1S/C25H30N4O8/c1-9(30)27-13-8-14(28(2)3)11-6-10-7-12-18(29(4)5)21(33)17(24(26)36)23(35)25(12,37)22(34)15(10)20(32)16(11)19(13)31/h8,10,12,18,31-32,35,37H,6-7H2,1-5H3,(H2,26,36)(H,27,30)/t10?,12?,18-,25+/m1/s1.

What are the key properties of (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 514.54 g/mol, XLogP of -0.01, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 163593987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).