[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate

C68H108O26 — CID 16756103

About [(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate

[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate (PubChem CID 16756103) has the molecular formula C68H108O26 and a molecular weight of 1341.59 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate
• PubChem CID: 16756103
• Molecular Formula: C68H108O26
• Molecular Weight: 1341.59 g/mol
• Exact Mass: 1340.71
• IUPAC Name: [(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C
• InChI: InChI=1S/C68H108O26/c1-9-12-14-18-26-32-45(70)87-56-40(7)82-65(54(79)58(56)88-47(72)35-34-42-28-23-21-24-29-42)92-57-41(8)84-68(62(90-63(80)37(4)11-3)61(57)94-64-52(77)50(75)49(74)44(36-69)86-64)91-55-39(6)83-67-60(53(55)78)89-46(71)33-27-20-17-15-16-19-25-31-43(30-22-13-10-2)85-66-59(93-67)51(76)48(73)38(5)81-66/h21,23-24,28-29,34-35,37-41,43-44,48-62,64-69,73-79H,9-20,22,25-27,30-33,36H2,1-8H3/b35-34+/t37-,38+,39-,40-,41-,43-,44+,48-,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59+,60+,61+,62+,64-,65-,66-,67-,68-/m0/s1
• InChIKey: BUYIJNOHPZLGIG-PIGFHVPNSA-N
• XLogP: 5.01
• TPSA: 359.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1341.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate?

The IUPAC name of [(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate (CID 16756103) is [(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate.

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

The canonical SMILES for [(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate is CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)[C@@H](C)CC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C.

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

The InChIKey is BUYIJNOHPZLGIG-PIGFHVPNSA-N. The full InChI is InChI=1S/C68H108O26/c1-9-12-14-18-26-32-45(70)87-56-40(7)82-65(54(79)58(56)88-47(72)35-34-42-28-23-21-24-29-42)92-57-41(8)84-68(62(90-63(80)37(4)11-3)61(57)94-64-52(77)50(75)49(74)44(36-69)86-64)91-55-39(6)83-67-60(53(55)78)89-46(71)33-27-20-17-15-16-19-25-31-43(30-22-13-10-2)85-66-59(93-67)51(76)48(73)38(5)81-66/h21,23-24,28-29,34-35,37-41,43-44,48-62,64-69,73-79H,9-20,22,25-27,30-33,36H2,1-8H3/b35-34+/t37-,38+,39-,40-,41-,43-,44+,48-,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59+,60+,61+,62+,64-,65-,66-,67-,68-/m0/s1.

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

[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate has a molecular weight of 1341.59 g/mol, XLogP of 5.01, 24 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-[(2S)-2-methylbutanoyl]oxy-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] octanoate is sourced from PubChem (CID 16756103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).