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

C94H146N2O14 — CID 146302818

About 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

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 (PubChem CID 146302818) has the molecular formula C94H146N2O14 and a molecular weight of 1528.20 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146302818
• Molecular Formula: C94H146N2O14
• Molecular Weight: 1528.20 g/mol
• Exact Mass: 1527.08
• IUPAC Name: 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
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OC(C(=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
• InChI: InChI=1S/C94H146N2O14/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-68-105-83-71-77(72-84(106-69-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)87(83)107-70-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)91(100)110-88(90(98)99)93(102)73-86(96-74-76(4)89(97)95-92(96)101)109-85(93)75-108-94(78-58-53-52-54-59-78,79-60-64-81(103-5)65-61-79)80-62-66-82(104-6)67-63-80/h52-54,58-67,71-72,74,85-86,88,102H,7-51,55-57,68-70,73,75H2,1-6H3,(H,98,99)(H,95,97,101)/t85-,86-,88?,93+/m1/s1
• InChIKey: NHCIATMAMZIZJR-YBJFWEIOSA-N
• XLogP: 24.12
• TPSA: 203.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 67
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.20
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCCOc1cc(C(=O)OC(C(=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 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?

The InChIKey is NHCIATMAMZIZJR-YBJFWEIOSA-N. The full InChI is InChI=1S/C94H146N2O14/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-68-105-83-71-77(72-84(106-69-56-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)87(83)107-70-57-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)91(100)110-88(90(98)99)93(102)73-86(96-74-76(4)89(97)95-92(96)101)109-85(93)75-108-94(78-58-53-52-54-59-78,79-60-64-81(103-5)65-61-79)80-62-66-82(104-6)67-63-80/h52-54,58-67,71-72,74,85-86,88,102H,7-51,55-57,68-70,73,75H2,1-6H3,(H,98,99)(H,95,97,101)/t85-,86-,88?,93+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 1528.20 g/mol, XLogP of 24.12, 67 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146302818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).