[(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate

C66H114N2O25 — CID 163153480

IUPAC[(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate
SMILESCCCCC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OCC(O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O)[C@@H](O)CCCCCCCC(=O)CCCCCCCCCCCCCC(=O)NCCCCCN(C)C
InChIInChI=1S/C66H114N2O25/c1-9-10-24-34-50(48(75)33-27-21-18-20-26-32-47(74)31-25-19-16-14-12-11-13-15-17-22-28-35-54(77)67-36-29-23-30-37-68(7)8)90-65-61(93-64-57(80)59(87-44(4)71)52(40-83-64)85-42(2)69)58(49(76)38-81-65)92-63-56(79)55(78)51(39-82-63)91-66-62(89-46(6)73)60(88-45(5)72)53(41-84-66)86-43(3)70/h48-53,55-66,75-76,78-80H,9-41H2,1-8H3,(H,67,77)/t48-,49+,50-,51?,52-,53-,55-,56+,57+,58-,59-,60-,61+,62+,63-,64-,65-,66-/m0/s1
InChIKeyOFQGIVCNOXQFFB-ZDVNSMMYSA-N
MW1335.63 g/mol
LogP5.21
Rot. Bonds46

About [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate

[(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate (PubChem CID 163153480) has the molecular formula C66H114N2O25 and a molecular weight of 1335.63 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate
PubChem CID163153480
Molecular FormulaC66H114N2O25
Molecular Weight1335.63 g/mol
Exact Mass1334.77
IUPAC Name[(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate
SMILESCCCCC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OCC(O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O)[C@@H](O)CCCCCCCC(=O)CCCCCCCCCCCCCC(=O)NCCCCCN(C)C
InChIInChI=1S/C66H114N2O25/c1-9-10-24-34-50(48(75)33-27-21-18-20-26-32-47(74)31-25-19-16-14-12-11-13-15-17-22-28-35-54(77)67-36-29-23-30-37-68(7)8)90-65-61(93-64-57(80)59(87-44(4)71)52(40-83-64)85-42(2)69)58(49(76)38-81-65)92-63-56(79)55(78)51(39-82-63)91-66-62(89-46(6)73)60(88-45(5)72)53(41-84-66)86-43(3)70/h48-53,55-66,75-76,78-80H,9-41H2,1-8H3,(H,67,77)/t48-,49+,50-,51?,52-,53-,55-,56+,57+,58-,59-,60-,61+,62+,63-,64-,65-,66-/m0/s1
InChIKeyOFQGIVCNOXQFFB-ZDVNSMMYSA-N
XLogP5.21
TPSA355.90 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds46
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001335.63
LogP ≤ 55.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-acetyloxy-6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[28-[5-(dimethylamino)pentylamino]-6-hydroxy-14,28-dioxooctacosan-5-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate
CID 163110300
[6-[4-[3,4-dihydroxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-2-[27-[5-(dimethylamino)pentylamino]-5-hydroxy-2-methyl-13,27-dioxoheptacosan-4-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] acetate
CID 163114982
[(7S,8R)-7-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-tris(acetylperoxy)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-28-[4-(dimethylamino)butylamino]-16,28-dioxooctacosan-8-yl] acetate
CID 132560831
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185
N-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide
CID 177089602
2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-16-oxohentriacontanoyl]-methylamino]propanoic acid
CID 163148891
N-[3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxypropyl]octanamide
CID 101447673
N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 10009363
N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 56987670
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate (CID 163153480) is [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate is CCCCC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OCC(O[C@@H]3OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O)[C@@H](O)CCCCCCCC(=O)CCCCCCCCCCCCCC(=O)NCCCCCN(C)C.
What is the InChIKey of [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate?
The InChIKey is OFQGIVCNOXQFFB-ZDVNSMMYSA-N. The full InChI is InChI=1S/C66H114N2O25/c1-9-10-24-34-50(48(75)33-27-21-18-20-26-32-47(74)31-25-19-16-14-12-11-13-15-17-22-28-35-54(77)67-36-29-23-30-37-68(7)8)90-65-61(93-64-57(80)59(87-44(4)71)52(40-83-64)85-42(2)69)58(49(76)38-81-65)92-63-56(79)55(78)51(39-82-63)91-66-62(89-46(6)73)60(88-45(5)72)53(41-84-66)86-43(3)70/h48-53,55-66,75-76,78-80H,9-41H2,1-8H3,(H,67,77)/t48-,49+,50-,51?,52-,53-,55-,56+,57+,58-,59-,60-,61+,62+,63-,64-,65-,66-/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate?
[(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate has a molecular weight of 1335.63 g/mol, XLogP of 5.21, 46 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-4-acetyloxy-6-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(6S,7S)-29-[5-(dimethylamino)pentylamino]-7-hydroxy-15,29-dioxononacosan-6-yl]oxy-5-hydroxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl] acetate is sourced from PubChem (CID 163153480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).