(3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide

C52H72F3NO7 — CID 70261223

IUPAC(3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
SMILESC=CCOC[C@H]1O[C@H](OCC=C)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc2ccc(C(F)(F)F)cc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C52H72F3NO7/c1-4-7-8-9-10-11-12-13-14-15-16-17-24-29-45(60-37-43-30-32-44(33-31-43)52(53,54)55)36-47(57)56-48-50(62-39-42-27-22-19-23-28-42)49(61-38-41-25-20-18-21-26-41)46(40-58-34-5-2)63-51(48)59-35-6-3/h5-6,18-23,25-28,30-33,45-46,48-51H,2-4,7-17,24,29,34-40H2,1H3,(H,56,57)/t45-,46-,48+,49-,50-,51+/m1/s1
InChIKeyHVZSSFRKVMGUTR-VNLAIZMWSA-N
MW880.14 g/mol
LogP12.25
Rot. Bonds33

About (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide

(3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide (PubChem CID 70261223) has the molecular formula C52H72F3NO7 and a molecular weight of 880.14 g/mol. Its IUPAC name is (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide.

Molecular Properties

Compound Name(3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
PubChem CID70261223
Molecular FormulaC52H72F3NO7
Molecular Weight880.14 g/mol
Exact Mass879.53
IUPAC Name(3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
SMILESC=CCOC[C@H]1O[C@H](OCC=C)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc2ccc(C(F)(F)F)cc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C52H72F3NO7/c1-4-7-8-9-10-11-12-13-14-15-16-17-24-29-45(60-37-43-30-32-44(33-31-43)52(53,54)55)36-47(57)56-48-50(62-39-42-27-22-19-23-28-42)49(61-38-41-25-20-18-21-26-41)46(40-58-34-5-2)63-51(48)59-35-6-3/h5-6,18-23,25-28,30-33,45-46,48-51H,2-4,7-17,24,29,34-40H2,1H3,(H,56,57)/t45-,46-,48+,49-,50-,51+/m1/s1
InChIKeyHVZSSFRKVMGUTR-VNLAIZMWSA-N
XLogP12.25
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.14
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide?
The IUPAC name of (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide (CID 70261223) is (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide.
What is the SMILES notation for (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide?
The canonical SMILES for (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide is C=CCOC[C@H]1O[C@H](OCC=C)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc2ccc(C(F)(F)F)cc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide?
The InChIKey is HVZSSFRKVMGUTR-VNLAIZMWSA-N. The full InChI is InChI=1S/C52H72F3NO7/c1-4-7-8-9-10-11-12-13-14-15-16-17-24-29-45(60-37-43-30-32-44(33-31-43)52(53,54)55)36-47(57)56-48-50(62-39-42-27-22-19-23-28-42)49(61-38-41-25-20-18-21-26-41)46(40-58-34-5-2)63-51(48)59-35-6-3/h5-6,18-23,25-28,30-33,45-46,48-51H,2-4,7-17,24,29,34-40H2,1H3,(H,56,57)/t45-,46-,48+,49-,50-,51+/m1/s1.
What are the key properties of (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide?
(3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide has a molecular weight of 880.14 g/mol, XLogP of 12.25, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S,3S,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide is sourced from PubChem (CID 70261223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).