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

C53H65F3N2O17 — CID 130289978

IUPACN-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)NC1[C@H](OCCCNC(=O)C(F)(F)F)OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O)[C@H](O[C@@H]3OC(COCc4ccccc4)[C@H](O)[C@H](O)C3OCc3ccccc3)C2O)[C@@H]1O
InChIInChI=1S/C53H65F3N2O17/c1-32(59)58-40-43(62)46(39(31-68-27-35-19-10-4-11-20-35)73-49(40)69-24-14-23-57-52(65)53(54,55)56)74-50-45(64)47(42(61)38(71-50)30-67-26-34-17-8-3-9-18-34)75-51-48(70-28-36-21-12-5-13-22-36)44(63)41(60)37(72-51)29-66-25-33-15-6-2-7-16-33/h2-13,15-22,37-51,60-64H,14,23-31H2,1H3,(H,57,65)(H,58,59)/t37?,38?,39?,40?,41-,42-,43+,44-,45?,46+,47-,48?,49+,50-,51-/m0/s1
InChIKeyNMXZQLVGHBCZAD-OHUUBMDZSA-N
MW1059.09 g/mol
LogP2.56
Rot. Bonds25

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

N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (PubChem CID 130289978) has the molecular formula C53H65F3N2O17 and a molecular weight of 1059.09 g/mol. Its IUPAC name is N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
PubChem CID130289978
Molecular FormulaC53H65F3N2O17
Molecular Weight1059.09 g/mol
Exact Mass1058.42
IUPAC NameN-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)NC1[C@H](OCCCNC(=O)C(F)(F)F)OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O)[C@H](O[C@@H]3OC(COCc4ccccc4)[C@H](O)[C@H](O)C3OCc3ccccc3)C2O)[C@@H]1O
InChIInChI=1S/C53H65F3N2O17/c1-32(59)58-40-43(62)46(39(31-68-27-35-19-10-4-11-20-35)73-49(40)69-24-14-23-57-52(65)53(54,55)56)74-50-45(64)47(42(61)38(71-50)30-67-26-34-17-8-3-9-18-34)75-51-48(70-28-36-21-12-5-13-22-36)44(63)41(60)37(72-51)29-66-25-33-15-6-2-7-16-33/h2-13,15-22,37-51,60-64H,14,23-31H2,1H3,(H,57,65)(H,58,59)/t37?,38?,39?,40?,41-,42-,43+,44-,45?,46+,47-,48?,49+,50-,51-/m0/s1
InChIKeyNMXZQLVGHBCZAD-OHUUBMDZSA-N
XLogP2.56
TPSA251.65 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.09
LogP ≤ 52.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide (CID 130289978) is N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is CC(=O)NC1[C@H](OCCCNC(=O)C(F)(F)F)OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](O)[C@H](O[C@@H]3OC(COCc4ccccc4)[C@H](O)[C@H](O)C3OCc3ccccc3)C2O)[C@@H]1O.
What is the InChIKey of N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
The InChIKey is NMXZQLVGHBCZAD-OHUUBMDZSA-N. The full InChI is InChI=1S/C53H65F3N2O17/c1-32(59)58-40-43(62)46(39(31-68-27-35-19-10-4-11-20-35)73-49(40)69-24-14-23-57-52(65)53(54,55)56)74-50-45(64)47(42(61)38(71-50)30-67-26-34-17-8-3-9-18-34)75-51-48(70-28-36-21-12-5-13-22-36)44(63)41(60)37(72-51)29-66-25-33-15-6-2-7-16-33/h2-13,15-22,37-51,60-64H,14,23-31H2,1H3,(H,57,65)(H,58,59)/t37?,38?,39?,40?,41-,42-,43+,44-,45?,46+,47-,48?,49+,50-,51-/m0/s1.
What are the key properties of N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide?
N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide has a molecular weight of 1059.09 g/mol, XLogP of 2.56, 25 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,4R,5S)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,4S,5R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 130289978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).