(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

C42H62F3NO7 — CID 23628539

IUPAC(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
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C42H62F3NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-35(51-30-33-23-25-34(26-24-33)42(43,44)45)28-37(48)46-38-39(49)40(52-31-32-20-17-16-18-21-32)36(29-47)53-41(38)50-27-4-2/h4,16-18,20-21,23-26,35-36,38-41,47,49H,2-3,5-15,19,22,27-31H2,1H3,(H,46,48)/t35-,36-,38-,39-,40-,41+/m1/s1
InChIKeyCUYVTNVCHMQTJQ-YFJAUJMJSA-N
MW749.95 g/mol
LogP8.81
Rot. Bonds27

About (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

(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 (PubChem CID 23628539) has the molecular formula C42H62F3NO7 and a molecular weight of 749.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23628539
Molecular FormulaC42H62F3NO7
Molecular Weight749.95 g/mol
Exact Mass749.45
IUPAC Name(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
SMILESC=CCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCCCCCC)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C42H62F3NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-35(51-30-33-23-25-34(26-24-33)42(43,44)45)28-37(48)46-38-39(49)40(52-31-32-20-17-16-18-21-32)36(29-47)53-41(38)50-27-4-2/h4,16-18,20-21,23-26,35-36,38-41,47,49H,2-3,5-15,19,22,27-31H2,1H3,(H,46,48)/t35-,36-,38-,39-,40-,41+/m1/s1
InChIKeyCUYVTNVCHMQTJQ-YFJAUJMJSA-N
XLogP8.81
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 58.81
H-Bond Donors ≤ 53
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)-4-hydroxy-6-(hydroxymethyl)-5-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)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
CID 11182019
[(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
(3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide
CID 67867655
N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide
CID 18595873
[(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
(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide
CID 70441816
[(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
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]carbamate
CID 56950549
[(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
[(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)-2,4-dioxo-3-undecylheptadecanoate
CID 88525449
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](O)[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)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide?
The InChIKey is CUYVTNVCHMQTJQ-YFJAUJMJSA-N. The full InChI is InChI=1S/C42H62F3NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-35(51-30-33-23-25-34(26-24-33)42(43,44)45)28-37(48)46-38-39(49)40(52-31-32-20-17-16-18-21-32)36(29-47)53-41(38)50-27-4-2/h4,16-18,20-21,23-26,35-36,38-41,47,49H,2-3,5-15,19,22,27-31H2,1H3,(H,46,48)/t35-,36-,38-,39-,40-,41+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 749.95 g/mol, XLogP of 8.81, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23628539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).