(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide

C27H45NO7 — CID 70441816

IUPAC(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C27H45NO7/c1-2-3-4-5-6-7-8-9-13-16-21(34-19-20-14-11-10-12-15-20)17-23(30)28-24-26(32)25(31)22(18-29)35-27(24)33/h10-12,14-15,21-22,24-27,29,31-33H,2-9,13,16-19H2,1H3,(H,28,30)/t21-,22+,24+,25+,26+,27?/m0/s1
InChIKeyIBRLAFRWNDKYHW-MNLJAZGLSA-N
MW495.66 g/mol
LogP2.80
Rot. Bonds17

About (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide

(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide (PubChem CID 70441816) has the molecular formula C27H45NO7 and a molecular weight of 495.66 g/mol. Its IUPAC name is (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide.

Molecular Properties

Compound Name(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide
PubChem CID70441816
Molecular FormulaC27H45NO7
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC Name(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide
SMILESCCCCCCCCCCC[C@@H](CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C27H45NO7/c1-2-3-4-5-6-7-8-9-13-16-21(34-19-20-14-11-10-12-15-20)17-23(30)28-24-26(32)25(31)22(18-29)35-27(24)33/h10-12,14-15,21-22,24-27,29,31-33H,2-9,13,16-19H2,1H3,(H,28,30)/t21-,22+,24+,25+,26+,27?/m0/s1
InChIKeyIBRLAFRWNDKYHW-MNLJAZGLSA-N
XLogP2.80
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide
CID 67867655
2-phenylmethoxy-N-[(3R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718672
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
(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
(3R)-N-(10-hydroxydecyl)-3-phenylmethoxytetradecanamide
CID 161205386
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
(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
[(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxy(213C)oxan-2-yl]oxymethyl]-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 11366935
[(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate
CID 10986129
[(3R,4R,5S,6R)-2,5-dihydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)(213C)oxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
CID 11468359
2-hydroxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanamide
CID 101452624
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-(10-phenyldecanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 10-phenyldecanoate
CID 54083680

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide?
The IUPAC name of (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide (CID 70441816) is (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide.
What is the SMILES notation for (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide?
The canonical SMILES for (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide is CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1.
What is the InChIKey of (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide?
The InChIKey is IBRLAFRWNDKYHW-MNLJAZGLSA-N. The full InChI is InChI=1S/C27H45NO7/c1-2-3-4-5-6-7-8-9-13-16-21(34-19-20-14-11-10-12-15-20)17-23(30)28-24-26(32)25(31)22(18-29)35-27(24)33/h10-12,14-15,21-22,24-27,29,31-33H,2-9,13,16-19H2,1H3,(H,28,30)/t21-,22+,24+,25+,26+,27?/m0/s1.
What are the key properties of (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide?
(3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide has a molecular weight of 495.66 g/mol, XLogP of 2.80, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenylmethoxy-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradecanamide is sourced from PubChem (CID 70441816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).