2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C37H72F3NO8 — CID 170682549

IUPAC2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCC(O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)N[C@@H](CCCCCCCCCCC)C(F)(F)F
InChIInChI=1S/C37H72F3NO8/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(43)32(44)28(27-48-36-35(47)34(46)33(45)30(26-42)49-36)41-31(37(38,39)40)25-23-21-19-16-12-10-8-6-4-2/h28-36,41-47H,3-27H2,1-2H3/t28-,29?,30?,31-,32-,33?,34?,35?,36?/m0/s1
InChIKeyVASUNQOQAQBZDV-UGYPJIMFSA-N
MW715.98 g/mol
LogP6.43
Rot. Bonds31

About 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682549) has the molecular formula C37H72F3NO8 and a molecular weight of 715.98 g/mol. Its IUPAC name is 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682549
Molecular FormulaC37H72F3NO8
Molecular Weight715.98 g/mol
Exact Mass715.52
IUPAC Name2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCC(O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)N[C@@H](CCCCCCCCCCC)C(F)(F)F
InChIInChI=1S/C37H72F3NO8/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(43)32(44)28(27-48-36-35(47)34(46)33(45)30(26-42)49-36)41-31(37(38,39)40)25-23-21-19-16-12-10-8-6-4-2/h28-36,41-47H,3-27H2,1-2H3/t28-,29?,30?,31-,32-,33?,34?,35?,36?/m0/s1
InChIKeyVASUNQOQAQBZDV-UGYPJIMFSA-N
XLogP6.43
TPSA151.87 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.98
LogP ≤ 56.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682549) is 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCC(O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)N[C@@H](CCCCCCCCCCC)C(F)(F)F.
What is the InChIKey of 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VASUNQOQAQBZDV-UGYPJIMFSA-N. The full InChI is InChI=1S/C37H72F3NO8/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-29(43)32(44)28(27-48-36-35(47)34(46)33(45)30(26-42)49-36)41-31(37(38,39)40)25-23-21-19-16-12-10-8-6-4-2/h28-36,41-47H,3-27H2,1-2H3/t28-,29?,30?,31-,32-,33?,34?,35?,36?/m0/s1.
What are the key properties of 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 715.98 g/mol, XLogP of 6.43, 31 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluorotridecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).