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

C49H68F3NO7 — CID 11182019

IUPAC(3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C49H68F3NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-27-42(57-35-40-28-30-41(31-29-40)49(50,51)52)33-44(55)53-45-47(59-37-39-25-20-17-21-26-39)46(58-36-38-23-18-16-19-24-38)43(34-54)60-48(45)56-32-4-2/h4,16-21,23-26,28-31,42-43,45-48,54H,2-3,5-15,22,27,32-37H2,1H3,(H,53,55)/t42-,43-,45-,46-,47-,48+/m1/s1
InChIKeyDYFWMVKMOYYSGU-SITRZGHZSA-N
MW840.08 g/mol
LogP11.04
Rot. Bonds30

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

(3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide (PubChem CID 11182019) has the molecular formula C49H68F3NO7 and a molecular weight of 840.08 g/mol. Its IUPAC name is (3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide.

Molecular Properties

Compound Name(3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
PubChem CID11182019
Molecular FormulaC49H68F3NO7
Molecular Weight840.08 g/mol
Exact Mass839.49
IUPAC Name(3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C49H68F3NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-27-42(57-35-40-28-30-41(31-29-40)49(50,51)52)33-44(55)53-45-47(59-37-39-25-20-17-21-26-39)46(58-36-38-23-18-16-19-24-38)43(34-54)60-48(45)56-32-4-2/h4,16-21,23-26,28-31,42-43,45-48,54H,2-3,5-15,22,27,32-37H2,1H3,(H,53,55)/t42-,43-,45-,46-,47-,48+/m1/s1
InChIKeyDYFWMVKMOYYSGU-SITRZGHZSA-N
XLogP11.04
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.08
LogP ≤ 511.04
H-Bond Donors ≤ 52
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,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide with MolForge

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Related Compounds

(3R)-N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
CID 23628539
[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11469035
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-4-hydroxy-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanoyl]amino]oxan-2-yl]methoxy]-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(prop-2-enoxymethyl)oxan-3-yl]carbamate
CID 102515693
[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
CID 23628790
[(2R,3S,4R,5R,6S)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-amino-2-phenyl-8-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11297915
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595873
[(3R)-1-[[2-[[3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-5-[methyl(phenylmethoxy)phosphoryl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 59392601
2,2,2-trichloroethyl N-[2-[[3,4-bis(phenylmethoxy)-5-(3-phenylmethoxytetradecanoylamino)-6-prop-2-enoxyoxan-2-yl]methoxy]-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 162976944
(3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide
CID 67867655
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114803
(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide
CID 70441816
[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,6-bis(phenylmethoxy)-4-prop-2-enoxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]methoxy]-5-hydroxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 87368867

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide?
The IUPAC name of (3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide (CID 11182019) is (3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide.
What is the SMILES notation for (3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide?
The canonical SMILES for (3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide is C=CCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide?
The InChIKey is DYFWMVKMOYYSGU-SITRZGHZSA-N. The full InChI is InChI=1S/C49H68F3NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-27-42(57-35-40-28-30-41(31-29-40)49(50,51)52)33-44(55)53-45-47(59-37-39-25-20-17-21-26-39)46(58-36-38-23-18-16-19-24-38)43(34-54)60-48(45)56-32-4-2/h4,16-21,23-26,28-31,42-43,45-48,54H,2-3,5-15,22,27,32-37H2,1H3,(H,53,55)/t42-,43-,45-,46-,47-,48+/m1/s1.
What are the key properties of (3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide?
(3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide has a molecular weight of 840.08 g/mol, XLogP of 11.04, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide is sourced from PubChem (CID 11182019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).