1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C36H39ClN8O16 — CID 44555558

About 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 44555558) has the molecular formula C36H39ClN8O16 and a molecular weight of 875.20 g/mol. Its IUPAC name is 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 44555558
• Molecular Formula: C36H39ClN8O16
• Molecular Weight: 875.20 g/mol
• Exact Mass: 874.22
• IUPAC Name: 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)O[C@H]2COC3C2OC[C@@H]3OC(=O)COCC(CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C36H39ClN8O16/c1-3-4-9-28-38-33(37)30(43(28)14-21-10-12-22(13-11-21)24-7-5-6-8-25(24)34-39-41-42-40-34)35(47)57-20(2)58-36(48)60-27-18-55-31-26(17-54-32(27)31)59-29(46)19-53-15-23(61-45(51)52)16-56-44(49)50/h5-8,10-13,20,23,26-27,31-32H,3-4,9,14-19H2,1-2H3,(H,39,40,41,42)/t20?,23?,26-,27-,31?,32?/m0/s1
• InChIKey: WTHDZJICPYYFTE-FBTXELSUSA-N
• XLogP: 3.31
• TPSA: 292.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.20
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 44555558) is 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)O[C@H]2COC3C2OC[C@@H]3OC(=O)COCC(CO[N+](=O)[O-])O[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is WTHDZJICPYYFTE-FBTXELSUSA-N. The full InChI is InChI=1S/C36H39ClN8O16/c1-3-4-9-28-38-33(37)30(43(28)14-21-10-12-22(13-11-21)24-7-5-6-8-25(24)34-39-41-42-40-34)35(47)57-20(2)58-36(48)60-27-18-55-31-26(17-54-32(27)31)59-29(46)19-53-15-23(61-45(51)52)16-56-44(49)50/h5-8,10-13,20,23,26-27,31-32H,3-4,9,14-19H2,1-2H3,(H,39,40,41,42)/t20?,23?,26-,27-,31?,32?/m0/s1.

What are the key properties of 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 875.20 g/mol, XLogP of 3.31, 21 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,6S)-3-[2-(2,3-dinitrooxypropoxy)acetyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyloxy]ethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 44555558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).