[(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate

C61H106O25 — CID 163041683

About [(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate

[(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate (PubChem CID 163041683) has the molecular formula C61H106O25 and a molecular weight of 1239.49 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate
• PubChem CID: 163041683
• Molecular Formula: C61H106O25
• Molecular Weight: 1239.49 g/mol
• Exact Mass: 1238.70
• IUPAC Name: [(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate
• SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O[C@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@H]2O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C61H106O25/c1-9-12-14-15-17-21-26-30-40(64)81-55-54(86-58-46(70)43(67)42(66)38(31-62)79-58)51(84-57-47(71)45(69)49(34(6)75-57)82-56(73)32(4)11-3)36(8)77-61(55)83-50-35(7)76-60-53(48(50)72)80-39(63)29-25-22-19-16-18-20-24-28-37(27-23-13-10-2)78-59-52(85-60)44(68)41(65)33(5)74-59/h32-38,41-55,57-62,65-72H,9-31H2,1-8H3/t32-,33+,34+,35+,36+,37-,38+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51+,52+,53-,54-,55+,57-,58-,59+,60-,61-/m1/s1
• InChIKey: ARFVBOJNWIVZTO-WLMFOWKLSA-N
• XLogP: 3.52
• TPSA: 353.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.49
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

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,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate?

The IUPAC name of [(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate (CID 163041683) is [(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate.

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

The canonical SMILES for [(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate is CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]4O[C@@H](C)[C@H](O)[C@H](O)[C@@H]4O[C@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@H]2O[C@@H](C)[C@H](OC(=O)[C@H](C)CC)[C@@H](O)[C@@H]2O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is ARFVBOJNWIVZTO-WLMFOWKLSA-N. The full InChI is InChI=1S/C61H106O25/c1-9-12-14-15-17-21-26-30-40(64)81-55-54(86-58-46(70)43(67)42(66)38(31-62)79-58)51(84-57-47(71)45(69)49(34(6)75-57)82-56(73)32(4)11-3)36(8)77-61(55)83-50-35(7)76-60-53(48(50)72)80-39(63)29-25-22-19-16-18-20-24-28-37(27-23-13-10-2)78-59-52(85-60)44(68)41(65)33(5)74-59/h32-38,41-55,57-62,65-72H,9-31H2,1-8H3/t32-,33+,34+,35+,36+,37-,38+,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51+,52+,53-,54-,55+,57-,58-,59+,60-,61-/m1/s1.

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

[(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate has a molecular weight of 1239.49 g/mol, XLogP of 3.52, 23 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-5-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R)-2-methylbutanoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,5S,6R,7R,8R,20R,22R,24S,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] decanoate is sourced from PubChem (CID 163041683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).