N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C34H56F3NO9 — CID 11534855

IUPACN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H56F3NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26(40)29(42)25(22-46-33-32(45)31(44)30(43)27(21-39)47-33)38-28(41)20-17-23-15-18-24(19-16-23)34(35,36)37/h15-16,18-19,25-27,29-33,39-40,42-45H,2-14,17,20-22H2,1H3,(H,38,41)/t25-,26+,27+,29-,30-,31-,32+,33-/m0/s1
InChIKeyYPGLRHMNEJQSFA-BAHUXPPRSA-N
MW679.81 g/mol
LogP3.75
Rot. Bonds23

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 11534855) has the molecular formula C34H56F3NO9 and a molecular weight of 679.81 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID11534855
Molecular FormulaC34H56F3NO9
Molecular Weight679.81 g/mol
Exact Mass679.39
IUPAC NameN-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H56F3NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26(40)29(42)25(22-46-33-32(45)31(44)30(43)27(21-39)47-33)38-28(41)20-17-23-15-18-24(19-16-23)34(35,36)37/h15-16,18-19,25-27,29-33,39-40,42-45H,2-14,17,20-22H2,1H3,(H,38,41)/t25-,26+,27+,29-,30-,31-,32+,33-/m0/s1
InChIKeyYPGLRHMNEJQSFA-BAHUXPPRSA-N
XLogP3.75
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 53.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 11534855) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is YPGLRHMNEJQSFA-BAHUXPPRSA-N. The full InChI is InChI=1S/C34H56F3NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26(40)29(42)25(22-46-33-32(45)31(44)30(43)27(21-39)47-33)38-28(41)20-17-23-15-18-24(19-16-23)34(35,36)37/h15-16,18-19,25-27,29-33,39-40,42-45H,2-14,17,20-22H2,1H3,(H,38,41)/t25-,26+,27+,29-,30-,31-,32+,33-/m0/s1.
What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 679.81 g/mol, XLogP of 3.75, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 11534855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).