2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid

C86H130N2O12 — CID 89184326

IUPAC2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1cc(CC(CC(=O)O)(C(=O)O)[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C86H130N2O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-47-59-97-76-61-70(62-77(63-76)98-60-48-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)65-85(83(92)93,66-81(89)90)78-64-80(88-67-69(3)82(91)87-84(88)94)100-79(78)68-99-86(71-49-45-44-46-50-71,72-51-55-74(95-4)56-52-72)73-53-57-75(96-5)58-54-73/h44-46,49-58,61-63,67,78-80H,6-43,47-48,59-60,64-66,68H2,1-5H3,(H,89,90)(H,92,93)(H,87,91,94)/t78-,79+,80+,85?/m0/s1
InChIKeyJVLXXXNKGZEILI-GAHHHCRRSA-N
MW1383.99 g/mol
LogP21.96
Rot. Bonds59

About 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid

2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid (PubChem CID 89184326) has the molecular formula C86H130N2O12 and a molecular weight of 1383.99 g/mol. Its IUPAC name is 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid
PubChem CID89184326
Molecular FormulaC86H130N2O12
Molecular Weight1383.99 g/mol
Exact Mass1382.96
IUPAC Name2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1cc(CC(CC(=O)O)(C(=O)O)[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C86H130N2O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-47-59-97-76-61-70(62-77(63-76)98-60-48-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)65-85(83(92)93,66-81(89)90)78-64-80(88-67-69(3)82(91)87-84(88)94)100-79(78)68-99-86(71-49-45-44-46-50-71,72-51-55-74(95-4)56-52-72)73-53-57-75(96-5)58-54-73/h44-46,49-58,61-63,67,78-80H,6-43,47-48,59-60,64-66,68H2,1-5H3,(H,89,90)(H,92,93)(H,87,91,94)/t78-,79+,80+,85?/m0/s1
InChIKeyJVLXXXNKGZEILI-GAHHHCRRSA-N
XLogP21.96
TPSA184.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds59
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001383.99
LogP ≤ 521.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hexadecyl hydrogen phosphite
CID 11147235
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
2-[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,4,5-tris[(3,4,5-trioctadecoxyphenyl)methoxy]phenyl]methyl]butanedioic acid
CID 154439347
[(2S,3S,5R)-3-[1-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-1,2-dicarboxy-3-(3,4,5-trioctadecoxyphenyl)propan-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxysulfinyl-(2-cyanoethyl)phosphanium
CID 173487355
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(5-hydroxypentoxy)-oxophosphanium
CID 177396366
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[2-[(3,4,5-trioctadecoxybenzoyl)amino]ethylamino]butanoate
CID 102100226
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid
CID 102304763
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid?
The IUPAC name of 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid (CID 89184326) is 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid.
What is the SMILES notation for 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid?
The canonical SMILES for 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid is CCCCCCCCCCCCCCCCCCCCCCOc1cc(CC(CC(=O)O)(C(=O)O)[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(OCCCCCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid?
The InChIKey is JVLXXXNKGZEILI-GAHHHCRRSA-N. The full InChI is InChI=1S/C86H130N2O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-47-59-97-76-61-70(62-77(63-76)98-60-48-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)65-85(83(92)93,66-81(89)90)78-64-80(88-67-69(3)82(91)87-84(88)94)100-79(78)68-99-86(71-49-45-44-46-50-71,72-51-55-74(95-4)56-52-72)73-53-57-75(96-5)58-54-73/h44-46,49-58,61-63,67,78-80H,6-43,47-48,59-60,64-66,68H2,1-5H3,(H,89,90)(H,92,93)(H,87,91,94)/t78-,79+,80+,85?/m0/s1.
What are the key properties of 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid?
2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid has a molecular weight of 1383.99 g/mol, XLogP of 21.96, 59 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-[[3,5-di(docosoxy)phenyl]methyl]butanedioic acid is sourced from PubChem (CID 89184326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).