[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate

C112H192O33 — CID 10080306

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate (PubChem CID 10080306) has the molecular formula C112H192O33 and a molecular weight of 2066.74 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate
• PubChem CID: 10080306
• Molecular Formula: C112H192O33
• Molecular Weight: 2066.74 g/mol
• Exact Mass: 2065.33
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC(C)=O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5O[C@@H]4O[C@H]3C)[C@@H]2OC(=O)CCCCCCCCCCCCCCC)O[C@@H]1CO
• InChI: InChI=1S/C112H192O33/c1-16-20-24-27-30-33-36-39-40-41-42-45-48-50-55-60-66-72-90(122)139-97-88(75-113)137-112(104(135-86(15)120)102(97)133-84(13)118)144-101-96(143-109-103(134-85(14)119)99(131-82(11)116)94(77(6)126-109)138-89(121)71-65-59-54-49-46-43-37-34-31-28-25-21-17-2)79(8)127-110(106(101)141-92(124)74-67-61-56-51-47-44-38-35-32-29-26-22-18-3)142-95-78(7)128-111-105(100(95)132-83(12)117)140-91(123)73-68-62-57-52-53-58-64-70-87(69-63-23-19-4)136-108-107(145-111)98(130-81(10)115)93(76(5)125-108)129-80(9)114/h76-79,87-88,93-113H,16-75H2,1-15H3/t76-,77+,78+,79-,87+,88-,93+,94+,95+,96+,97-,98+,99-,100-,101-,102+,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+/m1/s1
• InChIKey: BDDZFIPCEBMHCD-IDXCRUAKSA-N
• XLogP: 21.89
• TPSA: 401.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 67
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2066.74
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

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,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate (CID 10080306) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC(C)=O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5O[C@@H]4O[C@H]3C)[C@@H]2OC(=O)CCCCCCCCCCCCCCC)O[C@@H]1CO.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate?

The InChIKey is BDDZFIPCEBMHCD-IDXCRUAKSA-N. The full InChI is InChI=1S/C112H192O33/c1-16-20-24-27-30-33-36-39-40-41-42-45-48-50-55-60-66-72-90(122)139-97-88(75-113)137-112(104(135-86(15)120)102(97)133-84(13)118)144-101-96(143-109-103(134-85(14)119)99(131-82(11)116)94(77(6)126-109)138-89(121)71-65-59-54-49-46-43-37-34-31-28-25-21-17-2)79(8)127-110(106(101)141-92(124)74-67-61-56-51-47-44-38-35-32-29-26-22-18-3)142-95-78(7)128-111-105(100(95)132-83(12)117)140-91(123)73-68-62-57-52-53-58-64-70-87(69-63-23-19-4)136-108-107(145-111)98(130-81(10)115)93(76(5)125-108)129-80(9)114/h76-79,87-88,93-113H,16-75H2,1-15H3/t76-,77+,78+,79-,87+,88-,93+,94+,95+,96+,97-,98+,99-,100-,101-,102+,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate?

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate has a molecular weight of 2066.74 g/mol, XLogP of 21.89, 67 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hexadecanoyloxy-6-methyloxan-2-yl]oxy-5-hexadecanoyloxy-2-methyl-6-[[(1R,3S,5S,6S,7R,8R,20S,22R,24R,25S,26S)-7,25,26-triacetyloxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] icosanoate is sourced from PubChem (CID 10080306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).