[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate

C98H188O14 — CID 46870051

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate (PubChem CID 46870051) has the molecular formula C98H188O14 and a molecular weight of 1590.57 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate
• PubChem CID: 46870051
• Molecular Formula: C98H188O14
• Molecular Weight: 1590.57 g/mol
• Exact Mass: 1589.40
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C98H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-39-45-51-57-63-69-75-84(96(108)109-80-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(79-99)110-97)87(101)77-71-65-59-53-47-41-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-29-30-34-40-46-52-58-64-70-76-86(100)82(4)73-67-61-55-49-43-37-31-22-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-99,101-107H,5-80H2,1-4H3/t81?,82?,83?,84-,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1
• InChIKey: JFUCELNHYQFVNP-FRQNEMHWSA-N
• XLogP: 25.13
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 84
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1590.57
LogP ≤ 5	25.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate (CID 46870051) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate?

The InChIKey is JFUCELNHYQFVNP-FRQNEMHWSA-N. The full InChI is InChI=1S/C98H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-39-45-51-57-63-69-75-84(96(108)109-80-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(79-99)110-97)87(101)77-71-65-59-53-47-41-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-29-30-34-40-46-52-58-64-70-76-86(100)82(4)73-67-61-55-49-43-37-31-22-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-99,101-107H,5-80H2,1-4H3/t81?,82?,83?,84-,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate?

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate has a molecular weight of 1590.57 g/mol, XLogP of 25.13, 84 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (2R)-2-[(1R)-1-hydroxy-16-[2-(22-methyl-21-oxotetracontan-2-yl)cyclopropyl]hexadecyl]hexacosanoate is sourced from PubChem (CID 46870051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).