4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid

C35H48N2O13 — CID 90976774

About 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid

4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid (PubChem CID 90976774) has the molecular formula C35H48N2O13 and a molecular weight of 704.77 g/mol. Its IUPAC name is 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid
• PubChem CID: 90976774
• Molecular Formula: C35H48N2O13
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.32
• IUPAC Name: 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)C2(C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O)O1
• InChI: InChI=1S/C35H48N2O13/c1-4-8-30-49-27-16-23-22-11-10-20-15-21(38)12-13-33(20,2)31(22)25(39)18-34(23,3)35(27,50-30)26(40)19-47-29(42)17-24(32(43)44)36-28(41)9-6-5-7-14-48-37(45)46/h10,12-13,22-25,27,30-31,39H,4-9,11,14-19H2,1-3H3,(H,36,41)(H,43,44)/t22-,23-,24?,25-,27+,30?,31+,33-,34-,35?/m0/s1
• InChIKey: OEQXPMUCFDJLDV-KAVFGWGXSA-N
• XLogP: 3.00
• TPSA: 217.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	3.00
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 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid (CID 90976774) is 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid is CCCC1O[C@@H]2C[C@H]3[C@@H]4CC=C5CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)C2(C(=O)COC(=O)CC(NC(=O)CCCCCO[N+](=O)[O-])C(=O)O)O1.

What is the InChIKey of 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

The InChIKey is OEQXPMUCFDJLDV-KAVFGWGXSA-N. The full InChI is InChI=1S/C35H48N2O13/c1-4-8-30-49-27-16-23-22-11-10-20-15-21(38)12-13-33(20,2)31(22)25(39)18-34(23,3)35(27,50-30)26(40)19-47-29(42)17-24(32(43)44)36-28(41)9-6-5-7-14-48-37(45)46/h10,12-13,22-25,27,30-31,39H,4-9,11,14-19H2,1-3H3,(H,36,41)(H,43,44)/t22-,23-,24?,25-,27+,30?,31+,33-,34-,35?/m0/s1.

What are the key properties of 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid?

4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid has a molecular weight of 704.77 g/mol, XLogP of 3.00, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethoxy]-2-(6-nitrooxyhexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 90976774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).