5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate

C32H32O8 — CID 70522572

About 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate

5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate (PubChem CID 70522572) has the molecular formula C32H32O8 and a molecular weight of 544.60 g/mol. Its IUPAC name is 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate.

Molecular Properties

• Compound Name: 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate
• PubChem CID: 70522572
• Molecular Formula: C32H32O8
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.21
• IUPAC Name: 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate
• SMILES: C[C@H](C(=O)OCCCCCc1ccccc1)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C32H32O8/c1-18(31(38)40-15-9-3-6-12-19-10-4-2-5-11-19)32(39)16-22-24(23(33)17-32)30(37)26-25(29(22)36)27(34)20-13-7-8-14-21(20)28(26)35/h2,4-5,7-8,10-11,13-14,18,23,33,36-37,39H,3,6,9,12,15-17H2,1H3/t18-,23+,32-/m1/s1
• InChIKey: RMSFCYAXAJQNMW-UDZBMZTNSA-N
• XLogP: 4.18
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate?

The IUPAC name of 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate (CID 70522572) is 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate.

What is the SMILES notation for 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate?

The canonical SMILES for 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate is C[C@H](C(=O)OCCCCCc1ccccc1)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate?

The InChIKey is RMSFCYAXAJQNMW-UDZBMZTNSA-N. The full InChI is InChI=1S/C32H32O8/c1-18(31(38)40-15-9-3-6-12-19-10-4-2-5-11-19)32(39)16-22-24(23(33)17-32)30(37)26-25(29(22)36)27(34)20-13-7-8-14-21(20)28(26)35/h2,4-5,7-8,10-11,13-14,18,23,33,36-37,39H,3,6,9,12,15-17H2,1H3/t18-,23+,32-/m1/s1.

What are the key properties of 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate?

5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate has a molecular weight of 544.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenylpentyl (2S)-2-[(2R,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanoate is sourced from PubChem (CID 70522572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).