[(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate

C115H158O25 — CID 50917201

IUPAC[(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC)[C@@H](OCc4ccccc4)[C@@H]3O[C@H]3O[C@H](COC(=O)CCCCCCCCC)[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]3O[C@H](COC(=O)CCCCCCCCC)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)O[C@H](COC(=O)CCCCCCCCC)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C115H158O25/c1-6-10-14-18-22-26-51-69-97(116)121-80-92-101(125-73-85-55-37-30-38-56-85)106(129-77-89-63-45-34-46-64-89)113(135-92)139-109-103(127-75-87-59-41-32-42-60-87)94(82-123-99(118)71-53-28-24-20-16-12-8-3)134-112(109)132-84-96-105(108(111(120-5)133-96)131-79-91-67-49-36-50-68-91)138-115-110(104(128-76-88-61-43-33-44-62-88)95(137-115)83-124-100(119)72-54-29-25-21-17-13-9-4)140-114-107(130-78-90-65-47-35-48-66-90)102(126-74-86-57-39-31-40-58-86)93(136-114)81-122-98(117)70-52-27-23-19-15-11-7-2/h30-50,55-68,92-96,101-115H,6-29,51-54,69-84H2,1-5H3/t92-,93-,94-,95-,96-,101-,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115-/m1/s1
InChIKeyYJEPXOJCYMSNCJ-DWKYUJSISA-N
MW1940.50 g/mol
LogP22.26
Rot. Bonds71

About [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate

[(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate (PubChem CID 50917201) has the molecular formula C115H158O25 and a molecular weight of 1940.50 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate
PubChem CID50917201
Molecular FormulaC115H158O25
Molecular Weight1940.50 g/mol
Exact Mass1939.11
IUPAC Name[(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC)[C@@H](OCc4ccccc4)[C@@H]3O[C@H]3O[C@H](COC(=O)CCCCCCCCC)[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]3O[C@H](COC(=O)CCCCCCCCC)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)O[C@H](COC(=O)CCCCCCCCC)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C115H158O25/c1-6-10-14-18-22-26-51-69-97(116)121-80-92-101(125-73-85-55-37-30-38-56-85)106(129-77-89-63-45-34-46-64-89)113(135-92)139-109-103(127-75-87-59-41-32-42-60-87)94(82-123-99(118)71-53-28-24-20-16-12-8-3)134-112(109)132-84-96-105(108(111(120-5)133-96)131-79-91-67-49-36-50-68-91)138-115-110(104(128-76-88-61-43-33-44-62-88)95(137-115)83-124-100(119)72-54-29-25-21-17-13-9-4)140-114-107(130-78-90-65-47-35-48-66-90)102(126-74-86-57-39-31-40-58-86)93(136-114)81-122-98(117)70-52-27-23-19-15-11-7-2/h30-50,55-68,92-96,101-115H,6-29,51-54,69-84H2,1-5H3/t92-,93-,94-,95-,96-,101-,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115-/m1/s1
InChIKeyYJEPXOJCYMSNCJ-DWKYUJSISA-N
XLogP22.26
TPSA262.11 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds71
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.50
LogP ≤ 522.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate?
The IUPAC name of [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate (CID 50917201) is [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate?
The canonical SMILES for [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate is CCCCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC)[C@@H](OCc4ccccc4)[C@@H]3O[C@H]3O[C@H](COC(=O)CCCCCCCCC)[C@@H](OCc4ccccc4)[C@@H]3O[C@@H]3O[C@H](COC(=O)CCCCCCCCC)[C@@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)O[C@H](COC(=O)CCCCCCCCC)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate?
The InChIKey is YJEPXOJCYMSNCJ-DWKYUJSISA-N. The full InChI is InChI=1S/C115H158O25/c1-6-10-14-18-22-26-51-69-97(116)121-80-92-101(125-73-85-55-37-30-38-56-85)106(129-77-89-63-45-34-46-64-89)113(135-92)139-109-103(127-75-87-59-41-32-42-60-87)94(82-123-99(118)71-53-28-24-20-16-12-8-3)134-112(109)132-84-96-105(108(111(120-5)133-96)131-79-91-67-49-36-50-68-91)138-115-110(104(128-76-88-61-43-33-44-62-88)95(137-115)83-124-100(119)72-54-29-25-21-17-13-9-4)140-114-107(130-78-90-65-47-35-48-66-90)102(126-74-86-57-39-31-40-58-86)93(136-114)81-122-98(117)70-52-27-23-19-15-11-7-2/h30-50,55-68,92-96,101-115H,6-29,51-54,69-84H2,1-5H3/t92-,93-,94-,95-,96-,101-,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113+,114+,115-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate?
[(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate has a molecular weight of 1940.50 g/mol, XLogP of 22.26, 71 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-2-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(decanoyloxymethyl)-3-[(2S,3S,4R,5R)-5-(decanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl decanoate is sourced from PubChem (CID 50917201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).