4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate

C38H52N2O12 — CID 15941437

About 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate

4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate (PubChem CID 15941437) has the molecular formula C38H52N2O12 and a molecular weight of 728.84 g/mol. Its IUPAC name is 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate
• PubChem CID: 15941437
• Molecular Formula: C38H52N2O12
• Molecular Weight: 728.84 g/mol
• Exact Mass: 728.35
• IUPAC Name: 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)C(C)NC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C38H52N2O12/c1-26(37(45)52-34-21-17-28(24-35(34)49-2)38(46)50-22-10-11-23-51-40(47)48)39-36(44)15-9-4-3-8-14-30-31(33(43)25-32(30)42)20-19-29(41)18-16-27-12-6-5-7-13-27/h3,5-8,12-13,17,21,24,26,29-33,41-43H,4,9-11,14-16,18-20,22-23,25H2,1-2H3,(H,39,44)/b8-3-/t26?,29-,30+,31+,32-,33+/m0/s1
• InChIKey: SLQBKOWYJDWUHB-AXJAPTNGSA-N
• XLogP: 4.50
• TPSA: 203.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.84
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate?

The IUPAC name of 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate (CID 15941437) is 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate.

What is the SMILES notation for 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate?

The canonical SMILES for 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate is COc1cc(C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)C(C)NC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.

What is the InChIKey of 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate?

The InChIKey is SLQBKOWYJDWUHB-AXJAPTNGSA-N. The full InChI is InChI=1S/C38H52N2O12/c1-26(37(45)52-34-21-17-28(24-35(34)49-2)38(46)50-22-10-11-23-51-40(47)48)39-36(44)15-9-4-3-8-14-30-31(33(43)25-32(30)42)20-19-29(41)18-16-27-12-6-5-7-13-27/h3,5-8,12-13,17,21,24,26,29-33,41-43H,4,9-11,14-16,18-20,22-23,25H2,1-2H3,(H,39,44)/b8-3-/t26?,29-,30+,31+,32-,33+/m0/s1.

What are the key properties of 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate?

4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate has a molecular weight of 728.84 g/mol, XLogP of 4.50, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl 4-[2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]amino]propanoyloxy]-3-methoxybenzoate is sourced from PubChem (CID 15941437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).