3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol

C112H226O55 — CID 126577472

About 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol

3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol (PubChem CID 126577472) has the molecular formula C112H226O55 and a molecular weight of 2452.99 g/mol. Its IUPAC name is 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol.

Molecular Properties

• Compound Name: 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol
• PubChem CID: 126577472
• Molecular Formula: C112H226O55
• Molecular Weight: 2452.99 g/mol
• Exact Mass: 2451.49
• IUPAC Name: 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol
• SMILES: CCC(O)COCC(COCC(COCC(O)COC)OCC(COC(COCC(COC)OCC(COC)OCC(O)CO)COCC(CC)(COCC(COCC(O)COC)OCC(CCCC(CCCC(O)COC)OCC(COCC(COC)OC)OC)OCC(CO)OC)COC(COCC(CO)OCC(O)COC)OCC(CCC(CO)OC)COCC(COCC(O)COCC(O)CCCOC)OCC(O)COCC(O)CCCOC)OCC(CO)OC)OC
• InChI: InChI=1S/C112H226O55/c1-18-85(118)45-146-61-102(141-16)62-151-69-107(67-147-48-90(123)42-131-6)164-78-110(162-75-99(37-116)139-14)79-165-109(70-152-64-104(57-135-10)163-77-105(58-136-11)157-53-89(122)34-113)72-155-82-112(19-2,81-154-71-108(68-148-49-91(124)43-132-7)161-73-97(160-74-98(36-115)138-13)29-21-28-95(27-20-24-86(119)41-130-5)159-76-103(142-17)63-150-60-101(140-15)56-134-9)83-167-111(80-153-59-100(38-117)156-54-92(125)44-133-8)166-40-84(30-31-96(35-114)137-12)39-143-65-106(158-55-94(127)52-145-47-88(121)26-23-33-129-4)66-149-51-93(126)50-144-46-87(120)25-22-32-128-3/h84-111,113-127H,18-83H2,1-17H3
• InChIKey: RRDOWELAVPSIGO-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 672.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 55
• Rotatable Bonds: 134
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2452.99
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol?

The IUPAC name of 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol (CID 126577472) is 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol.

What is the SMILES notation for 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol?

The canonical SMILES for 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol is CCC(O)COCC(COCC(COCC(O)COC)OCC(COC(COCC(COC)OCC(COC)OCC(O)CO)COCC(CC)(COCC(COCC(O)COC)OCC(CCCC(CCCC(O)COC)OCC(COCC(COC)OC)OC)OCC(CO)OC)COC(COCC(CO)OCC(O)COC)OCC(CCC(CO)OC)COCC(COCC(O)COCC(O)CCCOC)OCC(O)COCC(O)CCCOC)OCC(CO)OC)OC.

What is the InChIKey of 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol?

The InChIKey is RRDOWELAVPSIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H226O55/c1-18-85(118)45-146-61-102(141-16)62-151-69-107(67-147-48-90(123)42-131-6)164-78-110(162-75-99(37-116)139-14)79-165-109(70-152-64-104(57-135-10)163-77-105(58-136-11)157-53-89(122)34-113)72-155-82-112(19-2,81-154-71-108(68-148-49-91(124)43-132-7)161-73-97(160-74-98(36-115)138-13)29-21-28-95(27-20-24-86(119)41-130-5)159-76-103(142-17)63-150-60-101(140-15)56-134-9)83-167-111(80-153-59-100(38-117)156-54-92(125)44-133-8)166-40-84(30-31-96(35-114)137-12)39-143-65-106(158-55-94(127)52-145-47-88(121)26-23-33-129-4)66-149-51-93(126)50-144-46-87(120)25-22-32-128-3/h84-111,113-127H,18-83H2,1-17H3.

What are the key properties of 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol?

3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol has a molecular weight of 2452.99 g/mol, XLogP of -2.00, 134 rotatable bonds, 15 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[3-[2-[[1-[2-[2,3-bis[2-hydroxy-3-(2-hydroxy-5-methoxypentoxy)propoxy]propoxymethyl]-6-hydroxy-5-methoxyhexoxy]-2-[3-hydroxy-2-(2-hydroxy-3-methoxypropoxy)propoxy]ethoxy]methyl]-2-[[2-[6-[3-(2,3-dimethoxypropoxy)-2-methoxypropoxy]-10-hydroxy-2-(3-hydroxy-2-methoxypropoxy)-11-methoxyundecoxy]-3-(2-hydroxy-3-methoxypropoxy)propoxy]methyl]butoxy]-2-[3-[1-[3-(2-hydroxybutoxy)-2-methoxypropoxy]-3-(2-hydroxy-3-methoxypropoxy)propan-2-yl]oxy-2-(3-hydroxy-2-methoxypropoxy)propoxy]propoxy]-3-methoxypropan-2-yl]oxy-3-methoxypropan-2-yl]oxypropane-1,2-diol is sourced from PubChem (CID 126577472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).