N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide

C47H93NO13 — CID 86748941

IUPACN-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H93NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-59-36-37(51)32-48(41(54)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-38(52)46(42(55)39(53)34-49)61-47-45(58)44(57)43(56)40(35-50)60-47/h37-40,42-47,49-53,55-58H,3-36H2,1-2H3/t37?,38-,39+,40+,42+,43+,44-,45+,46+,47+/m0/s1
InChIKeyKPLGDAQBHNFRDC-SMEVGEIYSA-N
MW880.25 g/mol
LogP5.42
Rot. Bonds42

About N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide

N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide (PubChem CID 86748941) has the molecular formula C47H93NO13 and a molecular weight of 880.25 g/mol. Its IUPAC name is N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide.

Molecular Properties

Compound NameN-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide
PubChem CID86748941
Molecular FormulaC47H93NO13
Molecular Weight880.25 g/mol
Exact Mass879.66
IUPAC NameN-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCCOCC(O)CN(C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H93NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-59-36-37(51)32-48(41(54)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-38(52)46(42(55)39(53)34-49)61-47-45(58)44(57)43(56)40(35-50)60-47/h37-40,42-47,49-53,55-58H,3-36H2,1-2H3/t37?,38-,39+,40+,42+,43+,44-,45+,46+,47+/m0/s1
InChIKeyKPLGDAQBHNFRDC-SMEVGEIYSA-N
XLogP5.42
TPSA230.07 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.25
LogP ≤ 55.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide with MolForge

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Related Compounds

N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide
CID 57004280
(Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide
CID 24864163
6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoic acid
CID 101127531
sodium 6-[nonanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]hexanoate
CID 101127530
sodium 11-[hexadecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoate
CID 101127532
[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl] hexadecanoate
CID 57358253
N-(2,3-dihydroxypropyl)-N-(3-hexadecoxy-2-hydroxypropyl)hexadecanamide
CID 19982435
N-hexadecyl-N-[2-hydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]octanamide
CID 10175383
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548

Frequently Asked Questions

What is the IUPAC name of N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide?
The IUPAC name of N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide (CID 86748941) is N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide.
What is the SMILES notation for N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide?
The canonical SMILES for N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide is CCCCCCCCCCCCCCCCOCC(O)CN(C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide?
The InChIKey is KPLGDAQBHNFRDC-SMEVGEIYSA-N. The full InChI is InChI=1S/C47H93NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-59-36-37(51)32-48(41(54)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-38(52)46(42(55)39(53)34-49)61-47-45(58)44(57)43(56)40(35-50)60-47/h37-40,42-47,49-53,55-58H,3-36H2,1-2H3/t37?,38-,39+,40+,42+,43+,44-,45+,46+,47+/m0/s1.
What are the key properties of N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide?
N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide has a molecular weight of 880.25 g/mol, XLogP of 5.42, 42 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hexadecoxy-2-hydroxypropyl)-N-[(2S,3R,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]hexadecanamide is sourced from PubChem (CID 86748941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).