2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate

C26H46N2O7S — CID 91509703

About 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate

2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate (PubChem CID 91509703) has the molecular formula C26H46N2O7S and a molecular weight of 530.73 g/mol. Its IUPAC name is 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate
• PubChem CID: 91509703
• Molecular Formula: C26H46N2O7S
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.30
• IUPAC Name: 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCCSCCO[N+](=O)[O-])[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C26H46N2O7S/c1-2-3-4-5-8-11-21(29)14-15-23-22(24(30)20-25(23)31)12-9-6-7-10-13-26(32)27-16-18-36-19-17-35-28(33)34/h6,9,22-25,30-31H,2-5,7-8,10-20H2,1H3,(H,27,32)/t22-,23-,24+,25-/m1/s1
• InChIKey: HPZKITKTLHFFQF-ZKGSSEMHSA-N
• XLogP: 4.23
• TPSA: 139.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate?

The IUPAC name of 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate (CID 91509703) is 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate.

What is the SMILES notation for 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate?

The canonical SMILES for 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate is CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCCSCCO[N+](=O)[O-])[C@@H](O)C[C@H]1O.

What is the InChIKey of 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate?

The InChIKey is HPZKITKTLHFFQF-ZKGSSEMHSA-N. The full InChI is InChI=1S/C26H46N2O7S/c1-2-3-4-5-8-11-21(29)14-15-23-22(24(30)20-25(23)31)12-9-6-7-10-13-26(32)27-16-18-36-19-17-35-28(33)34/h6,9,22-25,30-31H,2-5,7-8,10-20H2,1H3,(H,27,32)/t22-,23-,24+,25-/m1/s1.

What are the key properties of 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate?

2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate has a molecular weight of 530.73 g/mol, XLogP of 4.23, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]ethylsulfanyl]ethyl nitrate is sourced from PubChem (CID 91509703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).