3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid

C28H32N2O12 — CID 118504972

About 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid

3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid (PubChem CID 118504972) has the molecular formula C28H32N2O12 and a molecular weight of 588.57 g/mol. Its IUPAC name is 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid
• PubChem CID: 118504972
• Molecular Formula: C28H32N2O12
• Molecular Weight: 588.57 g/mol
• Exact Mass: 588.20
• IUPAC Name: 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid
• SMILES: CCCOCC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)CC(=O)O)C21
• InChI: InChI=1S/C28H32N2O12/c1-4-8-41-10-12-11-6-5-7-13(31)16(11)22(35)18-17(12)24(42-15(34)9-14(32)33)20-21(30(2)3)23(36)19(27(29)39)26(38)28(20,40)25(18)37/h5-7,12,17,20-21,24,31,35,38,40H,4,8-10H2,1-3H3,(H2,29,39)(H,32,33)
• InChIKey: XTWIUBHFCLUSHP-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 234.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid (CID 118504972) is 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid is CCCOCC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(OC(=O)CC(=O)O)C21.

What is the InChIKey of 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid?

The InChIKey is XTWIUBHFCLUSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O12/c1-4-8-41-10-12-11-6-5-7-13(31)16(11)22(35)18-17(12)24(42-15(34)9-14(32)33)20-21(30(2)3)23(36)19(27(29)39)26(38)28(20,40)25(18)37/h5-7,12,17,20-21,24,31,35,38,40H,4,8-10H2,1-3H3,(H2,29,39)(H,32,33).

What are the key properties of 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid?

3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid has a molecular weight of 588.57 g/mol, XLogP of -0.07, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 118504972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).