[2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate

C96H174O26 — CID 162966658

IUPAC[2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2C(OC3OC(C)C(OC(=O)CCCCCCCCCCCCCCC)C(O)C3O)C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC3C4O)OC(C)C(O)C5O)C2OC(=O)CCCCCCCCCCCCCCC)C1O
InChIInChI=1S/C96H174O26/c1-9-13-17-20-23-26-29-32-33-36-39-41-46-51-57-63-74(99)116-87-78(103)72(66-97)114-94(82(87)107)122-90-86(119-92-81(106)80(105)84(68(6)110-92)115-73(98)62-56-50-45-40-37-34-30-27-24-21-18-14-10-2)70(8)112-96(91(90)118-76(101)65-59-52-47-42-38-35-31-28-25-22-19-15-11-3)120-85-69(7)111-93-83(108)88(85)117-75(100)64-58-53-48-43-44-49-55-61-71(60-54-16-12-4)113-95-89(121-93)79(104)77(102)67(5)109-95/h67-72,77-97,102-108H,9-66H2,1-8H3
InChIKeyFSBDHFSRHOWHGD-UHFFFAOYSA-N
MW1744.42 g/mol
LogP17.11
Rot. Bonds58

About [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate

[2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate (PubChem CID 162966658) has the molecular formula C96H174O26 and a molecular weight of 1744.42 g/mol. Its IUPAC name is [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate.

Molecular Properties

Compound Name[2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate
PubChem CID162966658
Molecular FormulaC96H174O26
Molecular Weight1744.42 g/mol
Exact Mass1743.23
IUPAC Name[2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2C(OC3OC(C)C(OC(=O)CCCCCCCCCCCCCCC)C(O)C3O)C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC3C4O)OC(C)C(O)C5O)C2OC(=O)CCCCCCCCCCCCCCC)C1O
InChIInChI=1S/C96H174O26/c1-9-13-17-20-23-26-29-32-33-36-39-41-46-51-57-63-74(99)116-87-78(103)72(66-97)114-94(82(87)107)122-90-86(119-92-81(106)80(105)84(68(6)110-92)115-73(98)62-56-50-45-40-37-34-30-27-24-21-18-14-10-2)70(8)112-96(91(90)118-76(101)65-59-52-47-42-38-35-31-28-25-22-19-15-11-3)120-85-69(7)111-93-83(108)88(85)117-75(100)64-58-53-48-43-44-49-55-61-71(60-54-16-12-4)113-95-89(121-93)79(104)77(102)67(5)109-95/h67-72,77-97,102-108H,9-66H2,1-8H3
InChIKeyFSBDHFSRHOWHGD-UHFFFAOYSA-N
XLogP17.11
TPSA359.34 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds58
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001744.42
LogP ≤ 517.11
H-Bond Donors ≤ 58
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 [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-octanoyloxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate
CID 118716659
[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-decanoyloxy-2-methyl-6-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] decanoate
CID 162870172
[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] decanoate
CID 14284696
[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,5R,6S)-5-decanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7S,8R,20S,22S,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate
CID 162821353
[(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-hexadecanoyloxy-3-[(2S,3R,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] octadecanoate
CID 162813182
[(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 162813143
[6-[5-decanoyloxy-2-methyl-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate
CID 162813916
[6-methyl-2-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] dodecanoate
CID 162879575
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-5-hexanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1S,3S,5S,6S,7S,19S,21S,23R,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.3.1.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] dodecanoate
CID 11320816
[(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] octanoate
CID 163075287
[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate
CID 102577520
[(2S,3R,4S,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate
CID 177398327

Frequently Asked Questions

What is the IUPAC name of [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate?
The IUPAC name of [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate (CID 162966658) is [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate.
What is the SMILES notation for [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate?
The canonical SMILES for [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(CO)OC(OC2C(OC3OC(C)C(OC(=O)CCCCCCCCCCCCCCC)C(O)C3O)C(C)OC(OC3C(C)OC4OC5C(OC(CCCCC)CCCCCCCCCC(=O)OC3C4O)OC(C)C(O)C5O)C2OC(=O)CCCCCCCCCCCCCCC)C1O.
What is the InChIKey of [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate?
The InChIKey is FSBDHFSRHOWHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H174O26/c1-9-13-17-20-23-26-29-32-33-36-39-41-46-51-57-63-74(99)116-87-78(103)72(66-97)114-94(82(87)107)122-90-86(119-92-81(106)80(105)84(68(6)110-92)115-73(98)62-56-50-45-40-37-34-30-27-24-21-18-14-10-2)70(8)112-96(91(90)118-76(101)65-59-52-47-42-38-35-31-28-25-22-19-15-11-3)120-85-69(7)111-93-83(108)88(85)117-75(100)64-58-53-48-43-44-49-55-61-71(60-54-16-12-4)113-95-89(121-93)79(104)77(102)67(5)109-95/h67-72,77-97,102-108H,9-66H2,1-8H3.
What are the key properties of [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate?
[2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate has a molecular weight of 1744.42 g/mol, XLogP of 17.11, 58 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-hexadecanoyloxy-3-(5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] octadecanoate is sourced from PubChem (CID 162966658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).