[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate

C60H104O25 — CID 162850820

About [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate

[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate (PubChem CID 162850820) has the molecular formula C60H104O25 and a molecular weight of 1225.47 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate
• PubChem CID: 162850820
• Molecular Formula: C60H104O25
• Molecular Weight: 1225.47 g/mol
• Exact Mass: 1224.69
• IUPAC Name: [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=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(C)=O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C60H104O25/c1-8-10-12-13-14-15-18-21-25-29-39(63)80-53-47(71)51(83-60-55(46(70)49(33(4)74-60)77-36(7)62)84-56-45(69)43(67)42(66)38(31-61)79-56)34(5)75-58(53)82-50-35(6)76-59-54(48(50)72)81-40(64)30-26-22-19-16-17-20-24-28-37(27-23-11-9-2)78-57-52(85-59)44(68)41(65)32(3)73-57/h32-35,37-38,41-61,65-72H,8-31H2,1-7H3/t32-,33+,34+,35+,37+,38-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56+,57+,58+,59+,60+/m1/s1
• InChIKey: TUDUJRAYAQOSHP-SJVFFOCMSA-N
• XLogP: 3.28
• TPSA: 353.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.47
LogP ≤ 5	3.28
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 [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate?

The IUPAC name of [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate (CID 162850820) is [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate.

What is the SMILES notation for [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate?

The canonical SMILES for [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate is CCCCCCCCCCCC(=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(C)=O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate?

The InChIKey is TUDUJRAYAQOSHP-SJVFFOCMSA-N. The full InChI is InChI=1S/C60H104O25/c1-8-10-12-13-14-15-18-21-25-29-39(63)80-53-47(71)51(83-60-55(46(70)49(33(4)74-60)77-36(7)62)84-56-45(69)43(67)42(66)38(31-61)79-56)34(5)75-58(53)82-50-35(6)76-59-54(48(50)72)81-40(64)30-26-22-19-16-17-20-24-28-37(27-23-11-9-2)78-57-52(85-59)44(68)41(65)32(3)73-57/h32-35,37-38,41-61,65-72H,8-31H2,1-7H3/t32-,33+,34+,35+,37+,38-,41-,42+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52-,53-,54-,55-,56+,57+,58+,59+,60+/m1/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate?

[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate has a molecular weight of 1225.47 g/mol, XLogP of 3.28, 23 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5R,6S)-5-acetyloxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-2-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,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]oxan-3-yl] dodecanoate is sourced from PubChem (CID 162850820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).