(5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate

C53H87N5O22 — CID 90658093

About (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate

(5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate (PubChem CID 90658093) has the molecular formula C53H87N5O22 and a molecular weight of 1146.29 g/mol. Its IUPAC name is (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate.

Molecular Properties

• Compound Name: (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate
• PubChem CID: 90658093
• Molecular Formula: C53H87N5O22
• Molecular Weight: 1146.29 g/mol
• Exact Mass: 1145.58
• IUPAC Name: (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate
• SMILES: CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC(C3N=CC(=O)NC3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-])OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC
• InChI: InChI=1S/C53H87N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-20-29(75-33(60)21-27(2)22-34(61)78-53-48(73-8)47(72-7)43(71-6)28(3)74-53)23-35(62)76-31-26-57(4)38(50(68)58(5)37(31)51(69)70)45(80-52-42(66)39(63)30(24-54)77-52)46-41(65)40(64)44(79-46)36-49(67)56-32(59)25-55-36/h25,27-31,36-48,52-53,63-66H,9-24,26,54H2,1-8H3,(H,69,70)(H,56,59,67)/t27?,28?,29?,30?,31-,36?,37-,38?,39+,40+,41-,42+,43?,44?,45?,46?,47+,48+,52?,53-/m0/s1
• InChIKey: CGAZKMMVUREYER-AFZPPIKNSA-N
• XLogP: -2.80
• TPSA: 374.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.29
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate?

The IUPAC name of (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate (CID 90658093) is (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate.

What is the SMILES notation for (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate?

The canonical SMILES for (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate is CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC(C3N=CC(=O)NC3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)[O-])OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC.

What is the InChIKey of (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate?

The InChIKey is CGAZKMMVUREYER-AFZPPIKNSA-N. The full InChI is InChI=1S/C53H87N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-20-29(75-33(60)21-27(2)22-34(61)78-53-48(73-8)47(72-7)43(71-6)28(3)74-53)23-35(62)76-31-26-57(4)38(50(68)58(5)37(31)51(69)70)45(80-52-42(66)39(63)30(24-54)77-52)46-41(65)40(64)44(79-46)36-49(67)56-32(59)25-55-36/h25,27-31,36-48,52-53,63-66H,9-24,26,54H2,1-8H3,(H,69,70)(H,56,59,67)/t27?,28?,29?,30?,31-,36?,37-,38?,39+,40+,41-,42+,43?,44?,45?,46?,47+,48+,52?,53-/m0/s1.

What are the key properties of (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate?

(5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate has a molecular weight of 1146.29 g/mol, XLogP of -2.80, 31 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-2-[[(3R,4S)-5-(azaniumylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(3S,4R)-5-(3,5-dioxo-2H-pyrazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[3-[3-methyl-5-oxo-5-[(2S,3R,4R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxypentanoyl]oxyhexadecanoyloxy]-3-oxo-1,4-diazepane-5-carboxylate is sourced from PubChem (CID 90658093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).