[2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

C114H166N2O47 — CID 10996946

About [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate

[2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (PubChem CID 10996946) has the molecular formula C114H166N2O47 and a molecular weight of 2316.55 g/mol. Its IUPAC name is [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• PubChem CID: 10996946
• Molecular Formula: C114H166N2O47
• Molecular Weight: 2316.55 g/mol
• Exact Mass: 2315.07
• IUPAC Name: [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
• SMILES: CC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C2(C)COC(C)(C)OC2)COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C2(C)COC(C)(C)OC2)COC(=O)C2(C)COC(C)(C)OC2)COC(=O)C(C)(COC(=O)C2(C)COC(C)(C)OC2)COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCc2cccc(C3=N[C@@H](c4ccccc4)CO3)n2)CO1
• InChI: InChI=1S/C114H166N2O47/c1-92(2)148-56-107(24,57-149-92)84(124)140-48-103(20,49-141-85(125)108(25)58-150-93(3,4)151-59-108)80(120)136-44-101(18,45-137-81(121)104(21,50-142-86(126)109(26)60-152-94(5,6)153-61-109)51-143-87(127)110(27)62-154-95(7,8)155-63-110)78(118)134-42-100(17,77(117)133-40-73-38-35-39-74(115-73)76-116-75(41-132-76)72-36-33-32-34-37-72)43-135-79(119)102(19,46-138-82(122)105(22,52-144-88(128)111(28)64-156-96(9,10)157-65-111)53-145-89(129)112(29)66-158-97(11,12)159-67-112)47-139-83(123)106(23,54-146-90(130)113(30)68-160-98(13,14)161-69-113)55-147-91(131)114(31)70-162-99(15,16)163-71-114/h32-39,75H,40-71H2,1-31H3/t75-/m1/s1
• InChIKey: DIZDHDNUWRFTHC-QWAKZSJJSA-N
• XLogP: 9.61
• TPSA: 576.66 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 47
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2316.55
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The IUPAC name of [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate (CID 10996946) is [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is CC1(C)OCC(C)(C(=O)OCC(C)(COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C2(C)COC(C)(C)OC2)COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(COC(=O)C2(C)COC(C)(C)OC2)COC(=O)C2(C)COC(C)(C)OC2)COC(=O)C(C)(COC(=O)C2(C)COC(C)(C)OC2)COC(=O)C2(C)COC(C)(C)OC2)C(=O)OCc2cccc(C3=N[C@@H](c4ccccc4)CO3)n2)CO1.

What is the InChIKey of [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

The InChIKey is DIZDHDNUWRFTHC-QWAKZSJJSA-N. The full InChI is InChI=1S/C114H166N2O47/c1-92(2)148-56-107(24,57-149-92)84(124)140-48-103(20,49-141-85(125)108(25)58-150-93(3,4)151-59-108)80(120)136-44-101(18,45-137-81(121)104(21,50-142-86(126)109(26)60-152-94(5,6)153-61-109)51-143-87(127)110(27)62-154-95(7,8)155-63-110)78(118)134-42-100(17,77(117)133-40-73-38-35-39-74(115-73)76-116-75(41-132-76)72-36-33-32-34-37-72)43-135-79(119)102(19,46-138-82(122)105(22,52-144-88(128)111(28)64-156-96(9,10)157-65-111)53-145-89(129)112(29)66-158-97(11,12)159-67-112)47-139-83(123)106(23,54-146-90(130)113(30)68-160-98(13,14)161-69-113)55-147-91(131)114(31)70-162-99(15,16)163-71-114/h32-39,75H,40-71H2,1-31H3/t75-/m1/s1.

What are the key properties of [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate?

[2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate has a molecular weight of 2316.55 g/mol, XLogP of 9.61, 47 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-3-[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-[[6-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]methoxy]propoxy]-2-[[2-methyl-3-(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxy-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-3-oxo-2-[(2,2,5-trimethyl-1,3-dioxane-5-carbonyl)oxymethyl]propyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 10996946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).