[2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

C35H45NO11 — CID 91094461

About [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate

[2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (PubChem CID 91094461) has the molecular formula C35H45NO11 and a molecular weight of 655.74 g/mol. Its IUPAC name is [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
• PubChem CID: 91094461
• Molecular Formula: C35H45NO11
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.30
• IUPAC Name: [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
• SMILES: C=CC(=O)O[C@@H](CO[N+](=O)[O-])c1ccc(OC(=O)CCCC=CC[C@@H]2[C@@H](CCC(O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c(OC)c1
• InChI: InChI=1S/C35H45NO11/c1-3-34(40)47-33(23-45-36(42)43)25-16-20-31(32(21-25)44-2)46-35(41)14-10-5-4-9-13-27-28(30(39)22-29(27)38)19-18-26(37)17-15-24-11-7-6-8-12-24/h3-4,6-9,11-12,16,20-21,26-30,33,37-39H,1,5,10,13-15,17-19,22-23H2,2H3/t26?,27-,28-,29+,30-,33+/m1/s1
• InChIKey: RSAOVRKKBKJOEV-YLGIKXDFSA-N
• XLogP: 4.83
• TPSA: 174.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?

The IUPAC name of [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate (CID 91094461) is [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate.

What is the SMILES notation for [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?

The canonical SMILES for [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is C=CC(=O)O[C@@H](CO[N+](=O)[O-])c1ccc(OC(=O)CCCC=CC[C@@H]2[C@@H](CCC(O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c(OC)c1.

What is the InChIKey of [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?

The InChIKey is RSAOVRKKBKJOEV-YLGIKXDFSA-N. The full InChI is InChI=1S/C35H45NO11/c1-3-34(40)47-33(23-45-36(42)43)25-16-20-31(32(21-25)44-2)46-35(41)14-10-5-4-9-13-27-28(30(39)22-29(27)38)19-18-26(37)17-15-24-11-7-6-8-12-24/h3-4,6-9,11-12,16,20-21,26-30,33,37-39H,1,5,10,13-15,17-19,22-23H2,2H3/t26?,27-,28-,29+,30-,33+/m1/s1.

What are the key properties of [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate?

[2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate has a molecular weight of 655.74 g/mol, XLogP of 4.83, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(1R)-2-nitrooxy-1-prop-2-enoyloxyethyl]phenyl] 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 91094461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).