[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate

C49H89NO11 — CID 24964073

IUPAC[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@H](O)CCCCCC
InChIInChI=1S/C49H89NO11/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-46(56)50-42(43(55)34-32-12-10-8-2)36-44-47(58-39(4)52)49(60-41(6)54)48(59-40(5)53)45(61-44)37-57-38(3)51/h42-45,47-49,55H,7-37H2,1-6H3,(H,50,56)/t42-,43-,44?,45-,47+,48+,49-/m1/s1
InChIKeySOEWIJHOWBAVAK-KBIQMLJCSA-N
MW868.25 g/mol
LogP10.70
Rot. Bonds38

About [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate

[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate (PubChem CID 24964073) has the molecular formula C49H89NO11 and a molecular weight of 868.25 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate
PubChem CID24964073
Molecular FormulaC49H89NO11
Molecular Weight868.25 g/mol
Exact Mass867.64
IUPAC Name[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@H](O)CCCCCC
InChIInChI=1S/C49H89NO11/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-46(56)50-42(43(55)34-32-12-10-8-2)36-44-47(58-39(4)52)49(60-41(6)54)48(59-40(5)53)45(61-44)37-57-38(3)51/h42-45,47-49,55H,7-37H2,1-6H3,(H,50,56)/t42-,43-,44?,45-,47+,48+,49-/m1/s1
InChIKeySOEWIJHOWBAVAK-KBIQMLJCSA-N
XLogP10.70
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.25
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate 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

[(2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadecyl] acetate
CID 10531327
2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 11061271
[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
CID 171337261
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pentanoate
CID 102382284
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
CID 22890126
(2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid
CID 15813652
N-(1,3-dihydroxyicosan-2-yl)heptadecanamide
CID 21259878
N-(1,3-dihydroxypentacosan-2-yl)hexacosanamide
CID 138284441
N-(1,3-dihydroxypentacosan-2-yl)tetracontanamide
CID 138123678
N-[(2S,3R)-1,3-dihydroxytetradecan-2-yl]octadecanamide
CID 134753101

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate (CID 24964073) is [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@H](O)CCCCCC.
What is the InChIKey of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate?
The InChIKey is SOEWIJHOWBAVAK-KBIQMLJCSA-N. The full InChI is InChI=1S/C49H89NO11/c1-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-46(56)50-42(43(55)34-32-12-10-8-2)36-44-47(58-39(4)52)49(60-41(6)54)48(59-40(5)53)45(61-44)37-57-38(3)51/h42-45,47-49,55H,7-37H2,1-6H3,(H,50,56)/t42-,43-,44?,45-,47+,48+,49-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate has a molecular weight of 868.25 g/mol, XLogP of 10.70, 38 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 24964073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).