(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid

C43H63N9O20 — CID 118462378

About (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid

(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid (PubChem CID 118462378) has the molecular formula C43H63N9O20 and a molecular weight of 1026.02 g/mol. Its IUPAC name is (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid
• PubChem CID: 118462378
• Molecular Formula: C43H63N9O20
• Molecular Weight: 1026.02 g/mol
• Exact Mass: 1025.42
• IUPAC Name: (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid
• SMILES: CO[C@H]1OC(CO)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(CO)[C@@H](O[C@@H]4OC(OC=O)C(O[C@@H]5OC(CO)[C@@H](C)[C@H](C)C5N=[N+]=[N-])[C@H](C)C4OCc4ccccc4)[C@H](O)C3N=[N+]=[N-])[C@H](C)C2O)[C@H](C)C1N=[N+]=[N-]
• InChI: InChI=1S/C43H63N9O20/c1-17-18(2)26(47-50-44)39(64-23(17)12-53)69-34-21(5)33(62-15-22-10-8-7-9-11-22)43(72-42(34)63-16-56)70-35-25(14-55)66-40(28(30(35)58)49-52-46)68-32-20(4)29(57)41(71-36(32)37(59)60)67-31-19(3)27(48-51-45)38(61-6)65-24(31)13-54/h7-11,16-21,23-36,38-43,53-55,57-58H,12-15H2,1-6H3,(H,59,60)/t17-,18-,19+,20+,21+,23?,24?,25?,26?,27?,28?,29?,30+,31-,32-,33?,34?,35+,36?,38-,39-,40+,41+,42?,43+/m0/s1
• InChIKey: FTIUQRGJNSKDLY-CCTIWTJNSA-N
• XLogP: 1.51
• TPSA: 412.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.02
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid (CID 118462378) is (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid is CO[C@H]1OC(CO)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@H]3OC(CO)[C@@H](O[C@@H]4OC(OC=O)C(O[C@@H]5OC(CO)[C@@H](C)[C@H](C)C5N=[N+]=[N-])[C@H](C)C4OCc4ccccc4)[C@H](O)C3N=[N+]=[N-])[C@H](C)C2O)[C@H](C)C1N=[N+]=[N-].

What is the InChIKey of (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid?

The InChIKey is FTIUQRGJNSKDLY-CCTIWTJNSA-N. The full InChI is InChI=1S/C43H63N9O20/c1-17-18(2)26(47-50-44)39(64-23(17)12-53)69-34-21(5)33(62-15-22-10-8-7-9-11-22)43(72-42(34)63-16-56)70-35-25(14-55)66-40(28(30(35)58)49-52-46)68-32-20(4)29(57)41(71-36(32)37(59)60)67-31-19(3)27(48-51-45)38(61-6)65-24(31)13-54/h7-11,16-21,23-36,38-43,53-55,57-58H,12-15H2,1-6H3,(H,59,60)/t17-,18-,19+,20+,21+,23?,24?,25?,26?,27?,28?,29?,30+,31-,32-,33?,34?,35+,36?,38-,39-,40+,41+,42?,43+/m0/s1.

What are the key properties of (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid?

(3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid has a molecular weight of 1026.02 g/mol, XLogP of 1.51, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-3-[(2S,4R,5S)-3-azido-5-[(2R,4R,5S)-5-[(2S,4S,5S)-3-azido-6-(hydroxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-formyloxy-4-methyl-3-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,4R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-hydroxy-4-methyloxane-2-carboxylic acid is sourced from PubChem (CID 118462378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).