[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate

C95H149N3O13 — CID 153328112

IUPAC[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)NCCC(=O)O[C@]2(O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C95H149N3O13/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-70-106-85-73-79(74-86(107-71-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)90(85)108-72-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)92(101)96-69-68-89(99)111-94(103)75-88(98-76-78(4)91(100)97-93(98)102)110-87(94)77-109-95(80-58-53-52-54-59-80,81-60-64-83(104-5)65-61-81)82-62-66-84(105-6)67-63-82/h52-54,58-67,73-74,76,87-88,103H,7-51,55-57,68-72,75,77H2,1-6H3,(H,96,101)(H,97,100,102)/t87-,88-,94-/m1/s1
InChIKeyUCZNOHJSMPXLSZ-VUFDPTNYSA-N
MW1541.24 g/mol
LogP24.13
Rot. Bonds68

About [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate

[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate (PubChem CID 153328112) has the molecular formula C95H149N3O13 and a molecular weight of 1541.24 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
PubChem CID153328112
Molecular FormulaC95H149N3O13
Molecular Weight1541.24 g/mol
Exact Mass1540.11
IUPAC Name[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C(=O)NCCC(=O)O[C@]2(O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C95H149N3O13/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-70-106-85-73-79(74-86(107-71-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)90(85)108-72-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)92(101)96-69-68-89(99)111-94(103)75-88(98-76-78(4)91(100)97-93(98)102)110-87(94)77-109-95(80-58-53-52-54-59-80,81-60-64-83(104-5)65-61-81)82-62-66-84(105-6)67-63-82/h52-54,58-67,73-74,76,87-88,103H,7-51,55-57,68-72,75,77H2,1-6H3,(H,96,101)(H,97,100,102)/t87-,88-,94-/m1/s1
InChIKeyUCZNOHJSMPXLSZ-VUFDPTNYSA-N
XLogP24.13
TPSA195.10 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds68
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.24
LogP ≤ 524.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate with MolForge

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Related Compounds

[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-(2-cyanoethoxy)phosphoryl]oxymethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate
CID 153328110
2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-(3,4,5-trioctadecoxybenzoyl)oxyacetic acid
CID 146302818
[(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
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
N-[2-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]-3-nitrobenzamide
CID 21356212
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405114
1-[(2R,4R,5R)-4-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405115
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) hydrogen phosphate
CID 91321824
3-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propyl benzoate
CID 10842484
1-[(2R,4S,5R)-4-benzoyl-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-triethylsilyloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10652728
[(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
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate?
The IUPAC name of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate (CID 153328112) is [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate.
What is the SMILES notation for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate?
The canonical SMILES for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)NCCC(=O)O[C@]2(O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate?
The InChIKey is UCZNOHJSMPXLSZ-VUFDPTNYSA-N. The full InChI is InChI=1S/C95H149N3O13/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-70-106-85-73-79(74-86(107-71-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)90(85)108-72-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)92(101)96-69-68-89(99)111-94(103)75-88(98-76-78(4)91(100)97-93(98)102)110-87(94)77-109-95(80-58-53-52-54-59-80,81-60-64-83(104-5)65-61-81)82-62-66-84(105-6)67-63-82/h52-54,58-67,73-74,76,87-88,103H,7-51,55-57,68-72,75,77H2,1-6H3,(H,96,101)(H,97,100,102)/t87-,88-,94-/m1/s1.
What are the key properties of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate?
[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate has a molecular weight of 1541.24 g/mol, XLogP of 24.13, 68 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 3-[(3,4,5-trioctadecoxybenzoyl)amino]propanoate is sourced from PubChem (CID 153328112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).