4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate

C38H47ClN2O13 — CID 90858502

About 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate

4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate (PubChem CID 90858502) has the molecular formula C38H47ClN2O13 and a molecular weight of 775.25 g/mol. Its IUPAC name is 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate
• PubChem CID: 90858502
• Molecular Formula: C38H47ClN2O13
• Molecular Weight: 775.25 g/mol
• Exact Mass: 774.28
• IUPAC Name: 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(C=CC(=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/C38H47ClN2O13/c1-50-35-21-26(14-18-37(46)51-19-6-7-20-53-41(48)49)13-17-34(35)54-38(47)24-40-36(45)12-5-3-2-4-11-30-31(33(44)23-32(30)43)16-15-28(42)25-52-29-10-8-9-27(39)22-29/h2,4,8-10,13-18,21-22,28,30-33,42-44H,3,5-7,11-12,19-20,23-25H2,1H3,(H,40,45)/t28-,30-,31-,32+,33-/m1/s1
• InChIKey: IEJGTFGSVSAOMJ-NPOZTSIISA-N
• XLogP: 4.39
• TPSA: 213.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.25
LogP ≤ 5	4.39
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': 'Michael_acceptor_1', '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 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate?

The IUPAC name of 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate (CID 90858502) is 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate?

The canonical SMILES for 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=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 3-[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-methoxyphenyl]prop-2-enoate?

The InChIKey is IEJGTFGSVSAOMJ-NPOZTSIISA-N. The full InChI is InChI=1S/C38H47ClN2O13/c1-50-35-21-26(14-18-37(46)51-19-6-7-20-53-41(48)49)13-17-34(35)54-38(47)24-40-36(45)12-5-3-2-4-11-30-31(33(44)23-32(30)43)16-15-28(42)25-52-29-10-8-9-27(39)22-29/h2,4,8-10,13-18,21-22,28,30-33,42-44H,3,5-7,11-12,19-20,23-25H2,1H3,(H,40,45)/t28-,30-,31-,32+,33-/m1/s1.

What are the key properties of 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate?

4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate has a molecular weight of 775.25 g/mol, XLogP of 4.39, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 3-[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-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 90858502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).