[(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate

C48H64F3N5O16 — CID 159323066

IUPAC[(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)NC1[C@H](OCCCNC(=O)C(F)(F)F)OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](C)[C@H](O[C@H]3OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C3N=[N+]=[N-])C2OC(C)=O)[C@@H]1C
InChIInChI=1S/C48H64F3N5O16/c1-26-35(23-62-21-33-15-10-8-11-16-33)68-46(43(67-32(7)60)42(26)72-45-39(55-56-52)28(3)40(66-31(6)59)37(70-45)25-65-30(5)58)71-41-27(2)38(54-29(4)57)44(64-20-14-19-53-47(61)48(49,50)51)69-36(41)24-63-22-34-17-12-9-13-18-34/h8-13,15-18,26-28,35-46H,14,19-25H2,1-7H3,(H,53,61)(H,54,57)/t26-,27+,28+,35?,36?,37?,38?,39?,40+,41-,42-,43?,44+,45+,46-/m0/s1
InChIKeyBOGBRKKMFYPDEM-LANXMILNSA-N
MW1024.05 g/mol
LogP4.97
Rot. Bonds23

About [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate

[(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate (PubChem CID 159323066) has the molecular formula C48H64F3N5O16 and a molecular weight of 1024.05 g/mol. Its IUPAC name is [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate
PubChem CID159323066
Molecular FormulaC48H64F3N5O16
Molecular Weight1024.05 g/mol
Exact Mass1023.43
IUPAC Name[(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate
SMILESCC(=O)NC1[C@H](OCCCNC(=O)C(F)(F)F)OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](C)[C@H](O[C@H]3OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C3N=[N+]=[N-])C2OC(C)=O)[C@@H]1C
InChIInChI=1S/C48H64F3N5O16/c1-26-35(23-62-21-33-15-10-8-11-16-33)68-46(43(67-32(7)60)42(26)72-45-39(55-56-52)28(3)40(66-31(6)59)37(70-45)25-65-30(5)58)71-41-27(2)38(54-29(4)57)44(64-20-14-19-53-47(61)48(49,50)51)69-36(41)24-63-22-34-17-12-9-13-18-34/h8-13,15-18,26-28,35-46H,14,19-25H2,1-7H3,(H,53,61)(H,54,57)/t26-,27+,28+,35?,36?,37?,38?,39?,40+,41-,42-,43?,44+,45+,46-/m0/s1
InChIKeyBOGBRKKMFYPDEM-LANXMILNSA-N
XLogP4.97
TPSA259.70 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001024.05
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate (CID 159323066) is [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate is CC(=O)NC1[C@H](OCCCNC(=O)C(F)(F)F)OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](C)[C@H](O[C@H]3OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C3N=[N+]=[N-])C2OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate?
The InChIKey is BOGBRKKMFYPDEM-LANXMILNSA-N. The full InChI is InChI=1S/C48H64F3N5O16/c1-26-35(23-62-21-33-15-10-8-11-16-33)68-46(43(67-32(7)60)42(26)72-45-39(55-56-52)28(3)40(66-31(6)59)37(70-45)25-65-30(5)58)71-41-27(2)38(54-29(4)57)44(64-20-14-19-53-47(61)48(49,50)51)69-36(41)24-63-22-34-17-12-9-13-18-34/h8-13,15-18,26-28,35-46H,14,19-25H2,1-7H3,(H,53,61)(H,54,57)/t26-,27+,28+,35?,36?,37?,38?,39?,40+,41-,42-,43?,44+,45+,46-/m0/s1.
What are the key properties of [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate?
[(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate has a molecular weight of 1024.05 g/mol, XLogP of 4.97, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-azido-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159323066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).