7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide

C26H43NO6 — CID 59247963

About 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide (PubChem CID 59247963) has the molecular formula C26H43NO6 and a molecular weight of 465.63 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide
• PubChem CID: 59247963
• Molecular Formula: C26H43NO6
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.31
• IUPAC Name: 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide
• SMILES: O=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)NC(CO)CO
• InChI: InChI=1S/C26H43NO6/c28-17-20(18-29)27-26(33)11-7-2-1-6-10-22-23(25(32)16-24(22)31)15-14-21(30)13-12-19-8-4-3-5-9-19/h3-5,8-9,20-25,28-32H,1-2,6-7,10-18H2,(H,27,33)/t21-,22+,23+,24-,25+/m0/s1
• InChIKey: PQHAOUBHSCHUHV-VCDBXAJLSA-N
• XLogP: 1.93
• TPSA: 130.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide?

The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide (CID 59247963) is 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide?

The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide is O=C(CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)NC(CO)CO.

What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide?

The InChIKey is PQHAOUBHSCHUHV-VCDBXAJLSA-N. The full InChI is InChI=1S/C26H43NO6/c28-17-20(18-29)27-26(33)11-7-2-1-6-10-22-23(25(32)16-24(22)31)15-14-21(30)13-12-19-8-4-3-5-9-19/h3-5,8-9,20-25,28-32H,1-2,6-7,10-18H2,(H,27,33)/t21-,22+,23+,24-,25+/m0/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide?

7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide has a molecular weight of 465.63 g/mol, XLogP of 1.93, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide is sourced from PubChem (CID 59247963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).