[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C64H79FN2O29 — CID 11521038

About [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 11521038) has the molecular formula C64H79FN2O29 and a molecular weight of 1359.32 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 11521038
• Molecular Formula: C64H79FN2O29
• Molecular Weight: 1359.32 g/mol
• Exact Mass: 1358.48
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](COCc3ccc4ccccc4c3)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](F)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C64H79FN2O29/c1-30(68)66-50-57(88-38(9)76)54(95-63-56(87-37(8)75)49(65)52(84-34(5)72)46(93-63)27-80-32(3)70)45(26-79-24-42-21-22-43-19-15-16-20-44(43)23-42)91-62(50)83-29-48-53(85-35(6)73)58(51(67-31(2)69)61(92-48)82-25-41-17-13-12-14-18-41)96-64-60(90-40(11)78)59(89-39(10)77)55(86-36(7)74)47(94-64)28-81-33(4)71/h12-23,45-64H,24-29H2,1-11H3,(H,66,68)(H,67,69)/t45-,46-,47-,48-,49+,50-,51-,52+,53+,54-,55+,56-,57-,58-,59+,60-,61+,62-,63+,64+/m1/s1
• InChIKey: LIBQQLDYLDOUJS-CRRRFFHNSA-N
• XLogP: 2.26
• TPSA: 377.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.32
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 11521038) is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO[C@@H]2O[C@H](COCc3ccc4ccccc4c3)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](F)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is LIBQQLDYLDOUJS-CRRRFFHNSA-N. The full InChI is InChI=1S/C64H79FN2O29/c1-30(68)66-50-57(88-38(9)76)54(95-63-56(87-37(8)75)49(65)52(84-34(5)72)46(93-63)27-80-32(3)70)45(26-79-24-42-21-22-43-19-15-16-20-44(43)23-42)91-62(50)83-29-48-53(85-35(6)73)58(51(67-31(2)69)61(92-48)82-25-41-17-13-12-14-18-41)96-64-60(90-40(11)78)59(89-39(10)77)55(86-36(7)74)47(94-64)28-81-33(4)71/h12-23,45-64H,24-29H2,1-11H3,(H,66,68)(H,67,69)/t45-,46-,47-,48-,49+,50-,51-,52+,53+,54-,55+,56-,57-,58-,59+,60-,61+,62-,63+,64+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1359.32 g/mol, XLogP of 2.26, 27 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6S)-5-acetamido-2-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-5-[(2S,3S,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-fluorooxan-2-yl]oxy-6-(naphthalen-2-ylmethoxymethyl)oxan-2-yl]oxymethyl]-3-acetyloxy-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11521038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).