4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

C24H28F19NO8 — CID 87297642

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
SMILESO=C(NCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H28F19NO8/c25-16(26,5-4-8-51-15(49)44-6-2-1-3-7-50-14-13(48)12(47)11(46)10(9-45)52-14)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)43/h10-14,45-48H,1-9H2,(H,44,49)/t10-,11-,12+,13+,14+/m1/s1
InChIKeyHXPXQALLAGHPMG-DGTMBMJNSA-N
MW819.45 g/mol
LogP5.12
Rot. Bonds19

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 87297642) has the molecular formula C24H28F19NO8 and a molecular weight of 819.45 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
PubChem CID87297642
Molecular FormulaC24H28F19NO8
Molecular Weight819.45 g/mol
Exact Mass819.15
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
SMILESO=C(NCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H28F19NO8/c25-16(26,5-4-8-51-15(49)44-6-2-1-3-7-50-14-13(48)12(47)11(46)10(9-45)52-14)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)43/h10-14,45-48H,1-9H2,(H,44,49)/t10-,11-,12+,13+,14+/m1/s1
InChIKeyHXPXQALLAGHPMG-DGTMBMJNSA-N
XLogP5.12
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.45
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (CID 87297642) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is O=C(NCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?
The InChIKey is HXPXQALLAGHPMG-DGTMBMJNSA-N. The full InChI is InChI=1S/C24H28F19NO8/c25-16(26,5-4-8-51-15(49)44-6-2-1-3-7-50-14-13(48)12(47)11(46)10(9-45)52-14)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)43/h10-14,45-48H,1-9H2,(H,44,49)/t10-,11-,12+,13+,14+/m1/s1.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 819.45 g/mol, XLogP of 5.12, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecyl N-[5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 87297642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).