[(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate

C56H104O16 — CID 90112619

IUPAC[(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](COC(=O)CCCCC)[C@H]1OC(=O)CCCCC
InChIInChI=1S/C56H104O16/c1-5-9-13-15-17-19-21-23-25-27-29-31-35-39-47(61)70-53-52(69-46(60)38-34-12-8-4)44(42-67-45(59)37-33-11-7-3)68-56(72-55(66)51(65)50(64)49(63)43(58)41-57)54(53)71-48(62)40-36-32-30-28-26-24-22-20-18-16-14-10-6-2/h43-44,49-58,63-66H,5-42H2,1-4H3/t43-,44-,49-,50+,51+,52-,53+,54+,55?,56+/m1/s1
InChIKeyQJZYBNKQCYYJMN-IDRNUIPESA-N
MW1033.43 g/mol
LogP9.88
Rot. Bonds48

About [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate

[(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate (PubChem CID 90112619) has the molecular formula C56H104O16 and a molecular weight of 1033.43 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
PubChem CID90112619
Molecular FormulaC56H104O16
Molecular Weight1033.43 g/mol
Exact Mass1032.73
IUPAC Name[(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](COC(=O)CCCCC)[C@H]1OC(=O)CCCCC
InChIInChI=1S/C56H104O16/c1-5-9-13-15-17-19-21-23-25-27-29-31-35-39-47(61)70-53-52(69-46(60)38-34-12-8-4)44(42-67-45(59)37-33-11-7-3)68-56(72-55(66)51(65)50(64)49(63)43(58)41-57)54(53)71-48(62)40-36-32-30-28-26-24-22-20-18-16-14-10-6-2/h43-44,49-58,63-66H,5-42H2,1-4H3/t43-,44-,49-,50+,51+,52-,53+,54+,55?,56+/m1/s1
InChIKeyQJZYBNKQCYYJMN-IDRNUIPESA-N
XLogP9.88
TPSA245.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001033.43
LogP ≤ 59.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate
CID 90109088
[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 86717251
[(2S,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 90110480
[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate
CID 90111027
[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 71474193
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 151069994
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 150669863
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
CID 171337261
[(2R,4S,5S)-2-[4-(dimethylamino)butanoyloxymethyl]-4,5-di(octadecanoyloxy)oxolan-3-yl] octadecanoate
CID 165379744

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate (CID 90112619) is [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](COC(=O)CCCCC)[C@H]1OC(=O)CCCCC.
What is the InChIKey of [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate?
The InChIKey is QJZYBNKQCYYJMN-IDRNUIPESA-N. The full InChI is InChI=1S/C56H104O16/c1-5-9-13-15-17-19-21-23-25-27-29-31-35-39-47(61)70-53-52(69-46(60)38-34-12-8-4)44(42-67-45(59)37-33-11-7-3)68-56(72-55(66)51(65)50(64)49(63)43(58)41-57)54(53)71-48(62)40-36-32-30-28-26-24-22-20-18-16-14-10-6-2/h43-44,49-58,63-66H,5-42H2,1-4H3/t43-,44-,49-,50+,51+,52-,53+,54+,55?,56+/m1/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate?
[(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate has a molecular weight of 1033.43 g/mol, XLogP of 9.88, 48 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate is sourced from PubChem (CID 90112619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).