3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate

C27H37ClN2O10 — CID 90719838

About 3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate

3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate (PubChem CID 90719838) has the molecular formula C27H37ClN2O10 and a molecular weight of 585.05 g/mol. Its IUPAC name is 3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate.

Molecular Properties

• Compound Name: 3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate
• PubChem CID: 90719838
• Molecular Formula: C27H37ClN2O10
• Molecular Weight: 585.05 g/mol
• Exact Mass: 584.21
• IUPAC Name: 3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate
• 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)NCC(=O)OCCCO[N+](=O)[O-]
• InChI: InChI=1S/C27H37ClN2O10/c28-19-7-5-8-21(15-19)39-18-20(31)11-12-23-22(24(32)16-25(23)33)9-3-1-2-4-10-26(34)29-17-27(35)38-13-6-14-40-30(36)37/h1,3,5,7-8,11-12,15,20,22-25,31-33H,2,4,6,9-10,13-14,16-18H2,(H,29,34)/t20-,22-,23-,24+,25-/m1/s1
• InChIKey: QZBNPNSCQLYMHS-OYHORMKUSA-N
• XLogP: 2.37
• TPSA: 177.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.05
LogP ≤ 5	2.37
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-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate?

The IUPAC name of 3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate (CID 90719838) is 3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate.

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

The canonical SMILES for 3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate 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)NCC(=O)OCCCO[N+](=O)[O-].

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

The InChIKey is QZBNPNSCQLYMHS-OYHORMKUSA-N. The full InChI is InChI=1S/C27H37ClN2O10/c28-19-7-5-8-21(15-19)39-18-20(31)11-12-23-22(24(32)16-25(23)33)9-3-1-2-4-10-26(34)29-17-27(35)38-13-6-14-40-30(36)37/h1,3,5,7-8,11-12,15,20,22-25,31-33H,2,4,6,9-10,13-14,16-18H2,(H,29,34)/t20-,22-,23-,24+,25-/m1/s1.

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

3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate has a molecular weight of 585.05 g/mol, XLogP of 2.37, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate is sourced from PubChem (CID 90719838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).