[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

C67H92N2O12Si — CID 161359293

IUPAC[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C)cc(C(=O)n2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)[C@H](OC(=O)CCC(C)=O)C3O[Si](C)(C)C(C)(C)C)c2=O)c1
InChIInChI=1S/C67H92N2O12Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-44-77-57-46-49(2)45-51(47-57)63(73)69-59(71)42-43-68(65(69)74)64-62(81-82(9,10)66(4,5)6)61(80-60(72)41-32-50(3)70)58(79-64)48-78-67(52-30-27-26-28-31-52,53-33-37-55(75-7)38-34-53)54-35-39-56(76-8)40-36-54/h26-28,30-31,33-40,42-43,45-47,58,61-62,64H,11-25,29,32,41,44,48H2,1-10H3/t58-,61+,62?,64-/m1/s1
InChIKeyVOYPNHBGGTUDJF-AVZXXZBJSA-N
MW1145.56 g/mol
LogP14.24
Rot. Bonds34

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 161359293) has the molecular formula C67H92N2O12Si and a molecular weight of 1145.56 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
PubChem CID161359293
Molecular FormulaC67H92N2O12Si
Molecular Weight1145.56 g/mol
Exact Mass1144.64
IUPAC Name[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C)cc(C(=O)n2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)[C@H](OC(=O)CCC(C)=O)C3O[Si](C)(C)C(C)(C)C)c2=O)c1
InChIInChI=1S/C67H92N2O12Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-44-77-57-46-49(2)45-51(47-57)63(73)69-59(71)42-43-68(65(69)74)64-62(81-82(9,10)66(4,5)6)61(80-60(72)41-32-50(3)70)58(79-64)48-78-67(52-30-27-26-28-31-52,53-33-37-55(75-7)38-34-53)54-35-39-56(76-8)40-36-54/h26-28,30-31,33-40,42-43,45-47,58,61-62,64H,11-25,29,32,41,44,48H2,1-10H3/t58-,61+,62?,64-/m1/s1
InChIKeyVOYPNHBGGTUDJF-AVZXXZBJSA-N
XLogP14.24
TPSA159.82 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.56
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate with MolForge

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Related Compounds

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-hexadecoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione
CID 147067756
4-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
CID 102082461
1-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)pyrimidine-2,4-dione;molecular hydrogen
CID 161496548
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
4-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-(2-octadecoxyethoxy)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 170709496
N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742
2,2,2-trifluoroethyl 3-[(2R,4S,5R)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[[4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxypropanoate
CID 59154077
[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
CID 160825332
4-[(2R,3R,4R,5R)-2-[2,6-bis(3,5-dimethylpyrazol-1-yl)purin-9-yl]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
CID 71546238
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]-2-phenoxyacetamide
CID 178189511
N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 138375924
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 102402905

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (CID 161359293) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is CCCCCCCCCCCCCCCCCCOc1cc(C)cc(C(=O)n2c(=O)ccn([C@@H]3O[C@H](COC(c4ccccc4)(c4ccc(OC)cc4)c4ccc(OC)cc4)[C@H](OC(=O)CCC(C)=O)C3O[Si](C)(C)C(C)(C)C)c2=O)c1.
What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?
The InChIKey is VOYPNHBGGTUDJF-AVZXXZBJSA-N. The full InChI is InChI=1S/C67H92N2O12Si/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-44-77-57-46-49(2)45-51(47-57)63(73)69-59(71)42-43-68(65(69)74)64-62(81-82(9,10)66(4,5)6)61(80-60(72)41-32-50(3)70)58(79-64)48-78-67(52-30-27-26-28-31-52,53-33-37-55(75-7)38-34-53)54-35-39-56(76-8)40-36-54/h26-28,30-31,33-40,42-43,45-47,58,61-62,64H,11-25,29,32,41,44,48H2,1-10H3/t58-,61+,62?,64-/m1/s1.
What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1145.56 g/mol, XLogP of 14.24, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-methyl-5-octadecoxybenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 161359293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).