propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate

C32H46N2O12 — CID 134463597

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 134463597) has the molecular formula C32H46N2O12 and a molecular weight of 650.72 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 134463597
• Molecular Formula: C32H46N2O12
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.31
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: Cc1cccc(OC[C@@H](/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2O)OC(=O)CNC(=O)COCCO[N+](=O)[O-])c1
• InChI: InChI=1S/C32H46N2O12/c1-22(2)45-31(38)12-7-5-4-6-11-26-27(29(36)18-28(26)35)14-13-25(20-43-24-10-8-9-23(3)17-24)46-32(39)19-33-30(37)21-42-15-16-44-34(40)41/h4,6,8-10,13-14,17,22,25-29,35-36H,5,7,11-12,15-16,18-21H2,1-3H3,(H,33,37)/b6-4-,14-13+/t25-,26-,27-,28+,29-/m1/s1
• InChIKey: ORVBYTGXDIGKDB-OVNMLDQTSA-N
• XLogP: 2.61
• TPSA: 192.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate (CID 134463597) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate is Cc1cccc(OC[C@@H](/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]2O)OC(=O)CNC(=O)COCCO[N+](=O)[O-])c1.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is ORVBYTGXDIGKDB-OVNMLDQTSA-N. The full InChI is InChI=1S/C32H46N2O12/c1-22(2)45-31(38)12-7-5-4-6-11-26-27(29(36)18-28(26)35)14-13-25(20-43-24-10-8-9-23(3)17-24)46-32(39)19-33-30(37)21-42-15-16-44-34(40)41/h4,6,8-10,13-14,17,22,25-29,35-36H,5,7,11-12,15-16,18-21H2,1-3H3,(H,33,37)/b6-4-,14-13+/t25-,26-,27-,28+,29-/m1/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 650.72 g/mol, XLogP of 2.61, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-4-(3-methylphenoxy)-3-[2-[[2-(2-nitrooxyethoxy)acetyl]amino]acetyl]oxybut-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 134463597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).