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

C40H77F3N2O8 — CID 170682751

IUPAC2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-pyrrolidin-3-yldodecan-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](CCCCCCCCCCC1CCNC1)C(F)(F)F
InChIInChI=1S/C40H77F3N2O8/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-32(47)35(48)31(29-52-39-38(51)37(50)36(49)33(28-46)53-39)45-34(40(41,42)43)24-21-18-15-12-11-13-16-19-22-30-25-26-44-27-30/h30-39,44-51H,2-29H2,1H3/t30?,31-,32+,33?,34-,35-,36?,37?,38?,39?/m0/s1
InChIKeyUMXPUJRZSUOCDK-SGSRIABNSA-N
MW771.06 g/mol
LogP6.02
Rot. Bonds32

About 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-pyrrolidin-3-yldodecan-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-pyrrolidin-3-yldodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 170682751) has the molecular formula C40H77F3N2O8 and a molecular weight of 771.06 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-pyrrolidin-3-yldodecan-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-pyrrolidin-3-yldodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID170682751
Molecular FormulaC40H77F3N2O8
Molecular Weight771.06 g/mol
Exact Mass770.56
IUPAC Name2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-pyrrolidin-3-yldodecan-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](CCCCCCCCCCC1CCNC1)C(F)(F)F
InChIInChI=1S/C40H77F3N2O8/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-32(47)35(48)31(29-52-39-38(51)37(50)36(49)33(28-46)53-39)45-34(40(41,42)43)24-21-18-15-12-11-13-16-19-22-30-25-26-44-27-30/h30-39,44-51H,2-29H2,1H3/t30?,31-,32+,33?,34-,35-,36?,37?,38?,39?/m0/s1
InChIKeyUMXPUJRZSUOCDK-SGSRIABNSA-N
XLogP6.02
TPSA163.90 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.06
LogP ≤ 56.02
H-Bond Donors ≤ 58
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-pyrrolidin-3-yldodecan-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-pyrrolidin-3-yldodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 170682751) is 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-pyrrolidin-3-yldodecan-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-pyrrolidin-3-yldodecan-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-pyrrolidin-3-yldodecan-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](CCCCCCCCCCC1CCNC1)C(F)(F)F.
What is the InChIKey of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-pyrrolidin-3-yldodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UMXPUJRZSUOCDK-SGSRIABNSA-N. The full InChI is InChI=1S/C40H77F3N2O8/c1-2-3-4-5-6-7-8-9-10-14-17-20-23-32(47)35(48)31(29-52-39-38(51)37(50)36(49)33(28-46)53-39)45-34(40(41,42)43)24-21-18-15-12-11-13-16-19-22-30-25-26-44-27-30/h30-39,44-51H,2-29H2,1H3/t30?,31-,32+,33?,34-,35-,36?,37?,38?,39?/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-3,4-dihydroxy-2-[[(2S)-1,1,1-trifluoro-12-pyrrolidin-3-yldodecan-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-pyrrolidin-3-yldodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 771.06 g/mol, XLogP of 6.02, 32 rotatable bonds, 8 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-pyrrolidin-3-yldodecan-2-yl]amino]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 170682751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).