2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C41H78F3NO9 — CID 170682804

IUPAC2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)N[C@@H](CCCCCCCCCCC1CCOCC1)C(F)(F)F
InChIInChI=1S/C41H78F3NO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-33(47)36(48)32(30-53-40-39(51)38(50)37(49)34(29-46)54-40)45-35(41(42,43)44)24-21-18-15-12-11-13-16-19-22-31-25-27-52-28-26-31/h31-40,45-51H,2-30H2,1H3/t32-,33+,34?,35-,36-,37?,38?,39?,40?/m0/s1
InChIKeySSVKKPIBOZZPTK-SOWZZABPSA-N
MW786.07 g/mol
LogP6.83
Rot. Bonds32

About 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682804) has the molecular formula C41H78F3NO9 and a molecular weight of 786.07 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682804
Molecular FormulaC41H78F3NO9
Molecular Weight786.07 g/mol
Exact Mass785.56
IUPAC Name2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)N[C@@H](CCCCCCCCCCC1CCOCC1)C(F)(F)F
InChIInChI=1S/C41H78F3NO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-33(47)36(48)32(30-53-40-39(51)38(50)37(49)34(29-46)54-40)45-35(41(42,43)44)24-21-18-15-12-11-13-16-19-22-31-25-27-52-28-26-31/h31-40,45-51H,2-30H2,1H3/t32-,33+,34?,35-,36-,37?,38?,39?,40?/m0/s1
InChIKeySSVKKPIBOZZPTK-SOWZZABPSA-N
XLogP6.83
TPSA161.10 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.07
LogP ≤ 56.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682804) is 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)N[C@@H](CCCCCCCCCCC1CCOCC1)C(F)(F)F.
What is the InChIKey of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SSVKKPIBOZZPTK-SOWZZABPSA-N. The full InChI is InChI=1S/C41H78F3NO9/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-33(47)36(48)32(30-53-40-39(51)38(50)37(49)34(29-46)54-40)45-35(41(42,43)44)24-21-18-15-12-11-13-16-19-22-31-25-27-52-28-26-31/h31-40,45-51H,2-30H2,1H3/t32-,33+,34?,35-,36-,37?,38?,39?,40?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 786.07 g/mol, XLogP of 6.83, 32 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-(oxan-4-yl)dodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).