[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

C41H54N2O12 — CID 90761445

About [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 90761445) has the molecular formula C41H54N2O12 and a molecular weight of 766.89 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 90761445
• Molecular Formula: C41H54N2O12
• Molecular Weight: 766.89 g/mol
• Exact Mass: 766.37
• IUPAC Name: [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCC(=O)Oc2ccc(C=CC(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc2OC)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C41H54N2O12/c1-3-4-5-6-9-14-31(44)20-21-34-33(35(45)26-36(34)46)16-10-7-8-11-17-39(47)42-27-41(49)55-37-22-18-29(25-38(37)52-2)19-23-40(48)54-32-15-12-13-30(24-32)28-53-43(50)51/h7,10,12-13,15,18-19,22-25,33-36,45-46H,3-6,8-9,11,14,16-17,20-21,26-28H2,1-2H3,(H,42,47)/t33-,34-,35+,36-/m1/s1
• InChIKey: HPVSIRKQKYPEET-PEDCNLCOSA-N
• XLogP: 6.23
• TPSA: 200.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.89
LogP ≤ 5	6.23
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': '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 [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (CID 90761445) is [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is CCCCCCCC(=O)CC[C@@H]1[C@@H](CC=CCCCC(=O)NCC(=O)Oc2ccc(C=CC(=O)Oc3cccc(CO[N+](=O)[O-])c3)cc2OC)[C@@H](O)C[C@H]1O.

What is the InChIKey of [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

The InChIKey is HPVSIRKQKYPEET-PEDCNLCOSA-N. The full InChI is InChI=1S/C41H54N2O12/c1-3-4-5-6-9-14-31(44)20-21-34-33(35(45)26-36(34)46)16-10-7-8-11-17-39(47)42-27-41(49)55-37-22-18-29(25-38(37)52-2)19-23-40(48)54-32-15-12-13-30(24-32)28-53-43(50)51/h7,10,12-13,15,18-19,22-25,33-36,45-46H,3-6,8-9,11,14,16-17,20-21,26-28H2,1-2H3,(H,42,47)/t33-,34-,35+,36-/m1/s1.

What are the key properties of [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

[3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 766.89 g/mol, XLogP of 6.23, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(nitrooxymethyl)phenyl] 3-[4-[2-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoylamino]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 90761445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).