1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H29NO8 — CID 54698476

About 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54698476) has the molecular formula C32H29NO8 and a molecular weight of 555.58 g/mol. Its IUPAC name is 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54698476
• Molecular Formula: C32H29NO8
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.19
• IUPAC Name: 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CCCc6ccccc6)o5)c4CC3CC2CC1=O
• InChI: InChI=1S/C32H29NO8/c33-31(39)27-23(35)15-18-13-17-14-21-20(24-12-9-19(41-24)8-4-7-16-5-2-1-3-6-16)10-11-22(34)26(21)28(36)25(17)29(37)32(18,40)30(27)38/h1-3,5-6,9-12,17-18,34,36,38,40H,4,7-8,13-15H2,(H2,33,39)
• InChIKey: AKMSNRXXDNDFGJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 171.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54698476) is 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CCCc6ccccc6)o5)c4CC3CC2CC1=O.

What is the InChIKey of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is AKMSNRXXDNDFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO8/c33-31(39)27-23(35)15-18-13-17-14-21-20(24-12-9-19(41-24)8-4-7-16-5-2-1-3-6-16)10-11-22(34)26(21)28(36)25(17)29(37)32(18,40)30(27)38/h1-3,5-6,9-12,17-18,34,36,38,40H,4,7-8,13-15H2,(H2,33,39).

What are the key properties of 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 555.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[5-(3-phenylpropyl)furan-2-yl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54698476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).