N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide

C67H77F3N2O16 — CID 11815187

About N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide

N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 11815187) has the molecular formula C67H77F3N2O16 and a molecular weight of 1223.34 g/mol. Its IUPAC name is N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
• PubChem CID: 11815187
• Molecular Formula: C67H77F3N2O16
• Molecular Weight: 1223.34 g/mol
• Exact Mass: 1222.52
• IUPAC Name: N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
• SMILES: CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O[C@H]3[C@H](OCCCNC(=O)C(F)(F)F)O[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H]2COCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C67H77F3N2O16/c1-44-56(79-38-47-24-11-4-12-25-47)59(81-40-49-28-15-6-16-29-49)62(64(84-44)78-35-21-34-71-66(76)67(68,69)70)88-65-61(83-42-51-32-19-8-20-33-51)60(82-41-50-30-17-7-18-31-50)57(53(86-65)43-77-37-46-22-9-3-10-23-46)87-63-54(72-45(2)74)58(55(75)52(36-73)85-63)80-39-48-26-13-5-14-27-48/h3-20,22-33,44,52-65,73,75H,21,34-43H2,1-2H3,(H,71,76)(H,72,74)/t44-,52+,53+,54-,55+,56-,57+,58+,59+,60-,61+,62+,63-,64+,65+/m0/s1
• InChIKey: VRJVDWORZRFSMA-PEGYYKOSSA-N
• XLogP: 8.04
• TPSA: 209.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.34
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (CID 11815187) is N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](O[C@H]3[C@H](OCCCNC(=O)C(F)(F)F)O[C@@H](C)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)O[C@@H]2COCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1OCc1ccccc1.

What is the InChIKey of N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?

The InChIKey is VRJVDWORZRFSMA-PEGYYKOSSA-N. The full InChI is InChI=1S/C67H77F3N2O16/c1-44-56(79-38-47-24-11-4-12-25-47)59(81-40-49-28-15-6-16-29-49)62(64(84-44)78-35-21-34-71-66(76)67(68,69)70)88-65-61(83-42-51-32-19-8-20-33-51)60(82-41-50-30-17-7-18-31-50)57(53(86-65)43-77-37-46-22-9-3-10-23-46)87-63-54(72-45(2)74)58(55(75)52(36-73)85-63)80-39-48-26-13-5-14-27-48/h3-20,22-33,44,52-65,73,75H,21,34-43H2,1-2H3,(H,71,76)(H,72,74)/t44-,52+,53+,54-,55+,56-,57+,58+,59+,60-,61+,62+,63-,64+,65+/m0/s1.

What are the key properties of N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?

N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 1223.34 g/mol, XLogP of 8.04, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,3R,4R,5S,6S)-3-[(2R,3R,4S,5R,6R)-5-[(2S,3S,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11815187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).