(2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid

C51H83N5O22 — CID 121329918

About (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid

(2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid (PubChem CID 121329918) has the molecular formula C51H83N5O22 and a molecular weight of 1118.24 g/mol. Its IUPAC name is (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid
• PubChem CID: 121329918
• Molecular Formula: C51H83N5O22
• Molecular Weight: 1118.24 g/mol
• Exact Mass: 1117.55
• IUPAC Name: (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid
• SMILES: COC1C(C)OC(OC(=O)CC(C)CC(=O)OC(CCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)C(O)[C@@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](O)C3O)C(=O)N(C)[C@@H]2C(=O)O)C(OC)C1OC
• InChI: InChI=1S/C51H83N5O22/c1-25(2)16-14-12-10-11-13-15-17-28(73-32(58)20-26(3)21-33(59)76-50-45(71-9)44(70-8)41(69-7)27(4)72-50)22-34(60)74-30-24-54(5)36(46(65)55(6)35(30)48(66)67)42(78-49-40(64)37(61)29(23-52)75-49)43-38(62)39(63)47(77-43)56-19-18-31(57)53-51(56)68/h18-19,25-30,35-45,47,49-50,61-64H,10-17,20-24,52H2,1-9H3,(H,66,67)(H,53,57,68)/t26?,27?,28?,29-,30+,35+,36+,37?,38?,39+,40+,41?,42+,43+,44?,45?,47-,49+,50?/m1/s1
• InChIKey: PKWIDCLNQMPNGI-VIPUMCGCSA-N
• XLogP: -1.09
• TPSA: 366.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.24
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid?

The IUPAC name of (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid (CID 121329918) is (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid.

What is the SMILES notation for (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid?

The canonical SMILES for (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid is COC1C(C)OC(OC(=O)CC(C)CC(=O)OC(CCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)[C@@H]([C@H](O[C@@H]3O[C@H](CN)C(O)[C@@H]3O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H](O)C3O)C(=O)N(C)[C@@H]2C(=O)O)C(OC)C1OC.

What is the InChIKey of (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid?

The InChIKey is PKWIDCLNQMPNGI-VIPUMCGCSA-N. The full InChI is InChI=1S/C51H83N5O22/c1-25(2)16-14-12-10-11-13-15-17-28(73-32(58)20-26(3)21-33(59)76-50-45(71-9)44(70-8)41(69-7)27(4)72-50)22-34(60)74-30-24-54(5)36(46(65)55(6)35(30)48(66)67)42(78-49-40(64)37(61)29(23-52)75-49)43-38(62)39(63)47(77-43)56-19-18-31(57)53-51(56)68/h18-19,25-30,35-45,47,49-50,61-64H,10-17,20-24,52H2,1-9H3,(H,66,67)(H,53,57,68)/t26?,27?,28?,29-,30+,35+,36+,37?,38?,39+,40+,41?,42+,43+,44?,45?,47-,49+,50?/m1/s1.

What are the key properties of (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid?

(2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid has a molecular weight of 1118.24 g/mol, XLogP of -1.09, 28 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6S)-2-[(S)-[(2S,3S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,4-dimethyl-6-[12-methyl-3-[3-methyl-5-oxo-5-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxypentanoyl]oxytridecanoyl]oxy-3-oxo-1,4-diazepane-5-carboxylic acid is sourced from PubChem (CID 121329918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).