[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate

C138H260O18 — CID 54435996

About [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate

[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate (PubChem CID 54435996) has the molecular formula C138H260O18 and a molecular weight of 2207.58 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate
• PubChem CID: 54435996
• Molecular Formula: C138H260O18
• Molecular Weight: 2207.58 g/mol
• Exact Mass: 2205.94
• IUPAC Name: [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C138H260O18/c1-8-15-22-29-36-43-50-57-64-71-78-85-92-99-106-113-125(140)147-121-124-133(151-128(143)116-109-102-95-88-81-74-67-60-53-46-39-32-25-18-11-4)136(154-131(146)119-112-105-98-91-84-77-70-63-56-49-42-35-28-21-14-7)138(155-124,122-148-126(141)114-107-100-93-86-79-72-65-58-51-44-37-30-23-16-9-2)156-137-135(153-130(145)118-111-104-97-90-83-76-69-62-55-48-41-34-27-20-13-6)134(152-129(144)117-110-103-96-89-82-75-68-61-54-47-40-33-26-19-12-5)132(123(120-139)149-137)150-127(142)115-108-101-94-87-80-73-66-59-52-45-38-31-24-17-10-3/h123-124,132-137,139H,8-122H2,1-7H3/t123-,124-,132-,133-,134+,135-,136+,137-,138+/m1/s1
• InChIKey: WKTGPVRCJVGUCH-MYELPBIZSA-N
• XLogP: 42.29
• TPSA: 232.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 124
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2207.58
LogP ≤ 5	42.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate?

The IUPAC name of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate (CID 54435996) is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate.

What is the SMILES notation for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate?

The canonical SMILES for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(O[C@H]2O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate?

The InChIKey is WKTGPVRCJVGUCH-MYELPBIZSA-N. The full InChI is InChI=1S/C138H260O18/c1-8-15-22-29-36-43-50-57-64-71-78-85-92-99-106-113-125(140)147-121-124-133(151-128(143)116-109-102-95-88-81-74-67-60-53-46-39-32-25-18-11-4)136(154-131(146)119-112-105-98-91-84-77-70-63-56-49-42-35-28-21-14-7)138(155-124,122-148-126(141)114-107-100-93-86-79-72-65-58-51-44-37-30-23-16-9-2)156-137-135(153-130(145)118-111-104-97-90-83-76-69-62-55-48-41-34-27-20-13-6)134(152-129(144)117-110-103-96-89-82-75-68-61-54-47-40-33-26-19-12-5)132(123(120-139)149-137)150-127(142)115-108-101-94-87-80-73-66-59-52-45-38-31-24-17-10-3/h123-124,132-137,139H,8-122H2,1-7H3/t123-,124-,132-,133-,134+,135-,136+,137-,138+/m1/s1.

What are the key properties of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate?

[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate has a molecular weight of 2207.58 g/mol, XLogP of 42.29, 124 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate is sourced from PubChem (CID 54435996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).