[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate

C112H208O22 — CID 87571152

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([C@]2(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC[C@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O[C@@H]2COC[C@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C112H208O22/c1-78(2)40-28-44-82(9)48-32-52-86(13)56-36-60-90(17)64-68-120-72-101(123-70-66-92(19)62-38-58-88(15)54-34-50-84(11)46-30-42-80(5)6)74-122-77-104-112(134-100(27)119,109-107(129-97(24)116)106(128-96(23)115)105(127-95(22)114)103(132-109)76-125-94(21)113)110(131-99(26)118)108(130-98(25)117)111(133-104)126-75-102(124-71-67-93(20)63-39-59-89(16)55-35-51-85(12)47-31-43-81(7)8)73-121-69-65-91(18)61-37-57-87(14)53-33-49-83(10)45-29-41-79(3)4/h78-93,101-111H,28-77H2,1-27H3/t82-,83-,84-,85-,86+,87+,88+,89+,90+,91+,92+,93+,101+,102+,103-,104-,105-,106+,107-,108-,109-,110-,111+,112+/m1/s1
InChIKeyVSJSMZZKUOAMTI-RSQMLCRBSA-N
MW1906.87 g/mol
LogP26.70
Rot. Bonds82

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate (PubChem CID 87571152) has the molecular formula C112H208O22 and a molecular weight of 1906.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate
PubChem CID87571152
Molecular FormulaC112H208O22
Molecular Weight1906.87 g/mol
Exact Mass1905.52
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([C@]2(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC[C@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O[C@@H]2COC[C@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C112H208O22/c1-78(2)40-28-44-82(9)48-32-52-86(13)56-36-60-90(17)64-68-120-72-101(123-70-66-92(19)62-38-58-88(15)54-34-50-84(11)46-30-42-80(5)6)74-122-77-104-112(134-100(27)119,109-107(129-97(24)116)106(128-96(23)115)105(127-95(22)114)103(132-109)76-125-94(21)113)110(131-99(26)118)108(130-98(25)117)111(133-104)126-75-102(124-71-67-93(20)63-39-59-89(16)55-35-51-85(12)47-31-43-81(7)8)73-121-69-65-91(18)61-37-57-87(14)53-33-49-83(10)45-29-41-79(3)4/h78-93,101-111H,28-77H2,1-27H3/t82-,83-,84-,85-,86+,87+,88+,89+,90+,91+,92+,93+,101+,102+,103-,104-,105-,106+,107-,108-,109-,110-,111+,112+/m1/s1
InChIKeyVSJSMZZKUOAMTI-RSQMLCRBSA-N
XLogP26.70
TPSA257.94 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds82
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001906.87
LogP ≤ 526.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate (CID 87571152) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]([C@]2(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC[C@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O[C@@H]2COC[C@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate?
The InChIKey is VSJSMZZKUOAMTI-RSQMLCRBSA-N. The full InChI is InChI=1S/C112H208O22/c1-78(2)40-28-44-82(9)48-32-52-86(13)56-36-60-90(17)64-68-120-72-101(123-70-66-92(19)62-38-58-88(15)54-34-50-84(11)46-30-42-80(5)6)74-122-77-104-112(134-100(27)119,109-107(129-97(24)116)106(128-96(23)115)105(127-95(22)114)103(132-109)76-125-94(21)113)110(131-99(26)118)108(130-98(25)117)111(133-104)126-75-102(124-71-67-93(20)63-39-59-89(16)55-35-51-85(12)47-31-43-81(7)8)73-121-69-65-91(18)61-37-57-87(14)53-33-49-83(10)45-29-41-79(3)4/h78-93,101-111H,28-77H2,1-27H3/t82-,83-,84-,85-,86+,87+,88+,89+,90+,91+,92+,93+,101+,102+,103-,104-,105-,106+,107-,108-,109-,110-,111+,112+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate has a molecular weight of 1906.87 g/mol, XLogP of 26.70, 82 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-2-[[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]methyl]oxan-3-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 87571152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).