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

C66H124O14 — CID 91884747

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

[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate (PubChem CID 91884747) has the molecular formula C66H124O14 and a molecular weight of 1141.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate
• PubChem CID: 91884747
• Molecular Formula: C66H124O14
• Molecular Weight: 1141.70 g/mol
• Exact Mass: 1140.90
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H]1OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H124O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(70)76-61-56(53-68)75-65(80-66(54-69)64(74)60(73)55(52-67)79-66)63(78-59(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62(61)77-58(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56,60-65,67-69,73-74H,4-54H2,1-3H3/t55-,56-,60-,61-,62+,63-,64+,65-,66-/m1/s1
• InChIKey: AMWRSYOXWCOARN-LOIJGEGPSA-N
• XLogP: 15.04
• TPSA: 207.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 56
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.70
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate (CID 91884747) is [(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate.

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

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

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

The InChIKey is AMWRSYOXWCOARN-LOIJGEGPSA-N. The full InChI is InChI=1S/C66H124O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(70)76-61-56(53-68)75-65(80-66(54-69)64(74)60(73)55(52-67)79-66)63(78-59(72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62(61)77-58(71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56,60-65,67-69,73-74H,4-54H2,1-3H3/t55-,56-,60-,61-,62+,63-,64+,65-,66-/m1/s1.

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

[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate has a molecular weight of 1141.70 g/mol, XLogP of 15.04, 56 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate is sourced from PubChem (CID 91884747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).