4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate

C36H45ClN2O13 — CID 91140460

About 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate

4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate (PubChem CID 91140460) has the molecular formula C36H45ClN2O13 and a molecular weight of 749.21 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate
• PubChem CID: 91140460
• Molecular Formula: C36H45ClN2O13
• Molecular Weight: 749.21 g/mol
• Exact Mass: 748.26
• IUPAC Name: 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C36H45ClN2O13/c1-48-33-19-24(36(45)49-17-6-7-18-51-39(46)47)13-16-32(33)52-35(44)22-38-34(43)12-5-3-2-4-11-28-29(31(42)21-30(28)41)15-14-26(40)23-50-27-10-8-9-25(37)20-27/h2,4,8-10,13-16,19-20,26,28-31,40-42H,3,5-7,11-12,17-18,21-23H2,1H3,(H,38,43)/t26-,28-,29-,30+,31-/m1/s1
• InChIKey: IVADBFHPYVYSLR-RERJCABYSA-N
• XLogP: 3.99
• TPSA: 213.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.21
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate?

The IUPAC name of 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate (CID 91140460) is 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate.

What is the SMILES notation for 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate?

The canonical SMILES for 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate is COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.

What is the InChIKey of 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate?

The InChIKey is IVADBFHPYVYSLR-RERJCABYSA-N. The full InChI is InChI=1S/C36H45ClN2O13/c1-48-33-19-24(36(45)49-17-6-7-18-51-39(46)47)13-16-32(33)52-35(44)22-38-34(43)12-5-3-2-4-11-28-29(31(42)21-30(28)41)15-14-26(40)23-50-27-10-8-9-25(37)20-27/h2,4,8-10,13-16,19-20,26,28-31,40-42H,3,5-7,11-12,17-18,21-23H2,1H3,(H,38,43)/t26-,28-,29-,30+,31-/m1/s1.

What are the key properties of 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate?

4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate has a molecular weight of 749.21 g/mol, XLogP of 3.99, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 4-[2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxybenzoate is sourced from PubChem (CID 91140460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).