3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate

C32H49ClN4O8 — CID 91563240

About 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate

3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate (PubChem CID 91563240) has the molecular formula C32H49ClN4O8 and a molecular weight of 653.22 g/mol. Its IUPAC name is 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate.

Molecular Properties

• Compound Name: 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate
• PubChem CID: 91563240
• Molecular Formula: C32H49ClN4O8
• Molecular Weight: 653.22 g/mol
• Exact Mass: 652.32
• IUPAC Name: 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate
• SMILES: O=C(CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCCN1CCN(CCCO[N+](=O)[O-])CC1
• InChI: InChI=1S/C32H49ClN4O8/c33-25-8-5-9-27(22-25)44-24-26(38)12-13-29-28(30(39)23-31(29)40)10-3-1-2-4-11-32(41)34-14-6-15-35-17-19-36(20-18-35)16-7-21-45-37(42)43/h1,3,5,8-9,12-13,22,26,28-31,38-40H,2,4,6-7,10-11,14-21,23-24H2,(H,34,41)/t26-,28-,29-,30+,31-/m1/s1
• InChIKey: CVJAXBNAOQZVDR-RERJCABYSA-N
• XLogP: 2.83
• TPSA: 157.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.22
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate?

The IUPAC name of 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate (CID 91563240) is 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate.

What is the SMILES notation for 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate?

The canonical SMILES for 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate is O=C(CCCC=CC[C@@H]1[C@@H](C=C[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCCN1CCN(CCCO[N+](=O)[O-])CC1.

What is the InChIKey of 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate?

The InChIKey is CVJAXBNAOQZVDR-RERJCABYSA-N. The full InChI is InChI=1S/C32H49ClN4O8/c33-25-8-5-9-27(22-25)44-24-26(38)12-13-29-28(30(39)23-31(29)40)10-3-1-2-4-11-32(41)34-14-6-15-35-17-19-36(20-18-35)16-7-21-45-37(42)43/h1,3,5,8-9,12-13,22,26,28-31,38-40H,2,4,6-7,10-11,14-21,23-24H2,(H,34,41)/t26-,28-,29-,30+,31-/m1/s1.

What are the key properties of 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate?

3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate has a molecular weight of 653.22 g/mol, XLogP of 2.83, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl]piperazin-1-yl]propyl nitrate is sourced from PubChem (CID 91563240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).