[(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

C57H100N2O23 — CID 132560831

IUPAC[(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
SMILESCCCCCC[C@H](O[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@H](OOC(C)=O)[C@H](OOC(C)=O)[C@H]3OOC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](CCCCCCCC(=O)CCCCCCCCCCCC(=O)NCCCCN(C)C)OC(C)=O
InChIInChI=1S/C57H100N2O23/c1-8-9-10-23-31-45(44(73-38(2)60)30-24-19-16-18-22-29-42(64)28-21-17-14-12-11-13-15-20-25-32-48(66)58-33-26-27-34-59(6)7)74-55-50(68)49(67)46(36-71-55)75-56-51(69)52(43(65)35-70-56)76-57-54(82-79-41(5)63)53(81-78-40(4)62)47(37-72-57)80-77-39(3)61/h43-47,49-57,65,67-69H,8-37H2,1-7H3,(H,58,66)/t43-,44+,45-,46-,47-,49-,50+,51+,52-,53-,54+,55-,56-,57-/m0/s1
InChIKeyUTEOQRDKTJNAIF-PWNCMVSLSA-N
MW1181.42 g/mol
LogP5.20
Rot. Bonds44

About [(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

[(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 (PubChem CID 132560831) has the molecular formula C57H100N2O23 and a molecular weight of 1181.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID132560831
Molecular FormulaC57H100N2O23
Molecular Weight1181.42 g/mol
Exact Mass1180.67
IUPAC Name[(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
SMILESCCCCCC[C@H](O[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@H](OOC(C)=O)[C@H](OOC(C)=O)[C@H]3OOC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](CCCCCCCC(=O)CCCCCCCCCCCC(=O)NCCCCN(C)C)OC(C)=O
InChIInChI=1S/C57H100N2O23/c1-8-9-10-23-31-45(44(73-38(2)60)30-24-19-16-18-22-29-42(64)28-21-17-14-12-11-13-15-20-25-32-48(66)58-33-26-27-34-59(6)7)74-55-50(68)49(67)46(36-71-55)75-56-51(69)52(43(65)35-70-56)76-57-54(82-79-41(5)63)53(81-78-40(4)62)47(37-72-57)80-77-39(3)61/h43-47,49-57,65,67-69H,8-37H2,1-7H3,(H,58,66)/t43-,44+,45-,46-,47-,49-,50+,51+,52-,53-,54+,55-,56-,57-/m0/s1
InChIKeyUTEOQRDKTJNAIF-PWNCMVSLSA-N
XLogP5.20
TPSA318.60 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds44
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.42
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[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
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
6-(dimethylamino)-N-dodecylhexanamide;hydroiodide
CID 158720185
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-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-N-heptan-2-ylacetamide
CID 177089602
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
N-[3-(dimethylamino)propyl]nonanamide
CID 3395805
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CID 3019212
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CID 148531467
N-[7-[8-(dimethylamino)octylamino]-4,7-dioxoheptyl]tetradecanamide;N,N-dimethyl-8-[[4-oxo-7-(tetradecanoylamino)heptanoyl]amino]octan-1-amine oxide
CID 158948752

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCC[C@H](O[C@@H]1OC[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@H](OOC(C)=O)[C@H](OOC(C)=O)[C@H]3OOC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](CCCCCCCC(=O)CCCCCCCCCCCC(=O)NCCCCN(C)C)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is UTEOQRDKTJNAIF-PWNCMVSLSA-N. The full InChI is InChI=1S/C57H100N2O23/c1-8-9-10-23-31-45(44(73-38(2)60)30-24-19-16-18-22-29-42(64)28-21-17-14-12-11-13-15-20-25-32-48(66)58-33-26-27-34-59(6)7)74-55-50(68)49(67)46(36-71-55)75-56-51(69)52(43(65)35-70-56)76-57-54(82-79-41(5)63)53(81-78-40(4)62)47(37-72-57)80-77-39(3)61/h43-47,49-57,65,67-69H,8-37H2,1-7H3,(H,58,66)/t43-,44+,45-,46-,47-,49-,50+,51+,52-,53-,54+,55-,56-,57-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1181.42 g/mol, XLogP of 5.20, 44 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 132560831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).