[(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate

C53H92O24 — CID 11962121

About [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate

[(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate (PubChem CID 11962121) has the molecular formula C53H92O24 and a molecular weight of 1113.29 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
• PubChem CID: 11962121
• Molecular Formula: C53H92O24
• Molecular Weight: 1113.29 g/mol
• Exact Mass: 1112.60
• IUPAC Name: [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
• SMILES: CCCCCCC1CCCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1OC(=O)[C@@H](C)CC)[C@H]2O
• InChI: InChI=1S/C53H92O24/c1-8-10-11-18-21-30-22-19-16-14-12-13-15-17-20-23-32(55)72-45-41(64)42(28(6)68-52(45)76-44-38(61)34(57)27(5)67-51(44)70-30)74-53-47(73-48(65)25(3)9-2)46(77-50-40(63)37(60)35(58)31(24-54)71-50)43(29(7)69-53)75-49-39(62)36(59)33(56)26(4)66-49/h25-31,33-47,49-54,56-64H,8-24H2,1-7H3/t25-,26-,27+,28-,29-,30?,31+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47+,49-,50-,51-,52-,53-/m0/s1
• InChIKey: RLHAWLWVVGLETM-HCQDAMDDSA-N
• XLogP: 0.61
• TPSA: 347.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.29
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

The IUPAC name of [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate (CID 11962121) is [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate is CCCCCCC1CCCCCCCCCCC(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H](O)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]1O[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1OC(=O)[C@@H](C)CC)[C@H]2O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

The InChIKey is RLHAWLWVVGLETM-HCQDAMDDSA-N. The full InChI is InChI=1S/C53H92O24/c1-8-10-11-18-21-30-22-19-16-14-12-13-15-17-20-23-32(55)72-45-41(64)42(28(6)68-52(45)76-44-38(61)34(57)27(5)67-51(44)70-30)74-53-47(73-48(65)25(3)9-2)46(77-50-40(63)37(60)35(58)31(24-54)71-50)43(29(7)69-53)75-49-39(62)36(59)33(56)26(4)66-49/h25-31,33-47,49-54,56-64H,8-24H2,1-7H3/t25-,26-,27+,28-,29-,30?,31+,33-,34-,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47+,49-,50-,51-,52-,53-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

[(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate has a molecular weight of 1113.29 g/mol, XLogP of 0.61, 15 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-2-[[(1R,3S,5S,6R,7R,8R,23R,25R,26R,27S)-21-hexyl-7,26,27-trihydroxy-5,25-dimethyl-10-oxo-2,4,9,22,24-pentaoxatricyclo[21.4.0.03,8]heptacosan-6-yl]oxy]-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 11962121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).