butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate

C28H32N2O9 — CID 54723001

About butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate

butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate (PubChem CID 54723001) has the molecular formula C28H32N2O9 and a molecular weight of 540.57 g/mol. Its IUPAC name is butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate
• PubChem CID: 54723001
• Molecular Formula: C28H32N2O9
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.21
• IUPAC Name: butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate
• SMILES: CCCCOC(=O)/C=C/c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC1C2
• InChI: InChI=1S/C28H32N2O9/c1-4-5-8-39-19(32)7-6-13-11-17(30(2)3)16-10-14-9-15-12-18(31)22(27(29)37)26(36)28(15,38)25(35)20(14)24(34)21(16)23(13)33/h6-7,11,14-15,33-34,36,38H,4-5,8-10,12H2,1-3H3,(H2,29,37)/b7-6+
• InChIKey: FMKIEZGCCRMMSI-VOTSOKGWSA-N
• XLogP: 1.85
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate?

The IUPAC name of butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate (CID 54723001) is butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate.

What is the SMILES notation for butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate?

The canonical SMILES for butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3CC1C2.

What is the InChIKey of butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate?

The InChIKey is FMKIEZGCCRMMSI-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H32N2O9/c1-4-5-8-39-19(32)7-6-13-11-17(30(2)3)16-10-14-9-15-12-18(31)22(27(29)37)26(36)28(15,38)25(35)20(14)24(34)21(16)23(13)33/h6-7,11,14-15,33-34,36,38H,4-5,8-10,12H2,1-3H3,(H2,29,37)/b7-6+.

What are the key properties of butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate?

butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate has a molecular weight of 540.57 g/mol, XLogP of 1.85, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate is sourced from PubChem (CID 54723001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).