[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate

C64H100O25 — CID 163068132

About [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate

[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate (PubChem CID 163068132) has the molecular formula C64H100O25 and a molecular weight of 1269.48 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(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)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
• PubChem CID: 163068132
• Molecular Formula: C64H100O25
• Molecular Weight: 1269.48 g/mol
• Exact Mass: 1268.66
• IUPAC Name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate
• SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[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]2O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C=Cc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC
• InChI: InChI=1S/C64H100O25/c1-11-13-20-27-40-28-23-17-15-14-16-18-24-29-41(65)82-53-49(73)61(88-54-47(71)44(68)35(7)77-62(54)81-40)79-37(9)50(53)86-64-57(85-59(75)33(5)12-2)55(89-60-48(72)46(70)43(67)34(6)76-60)51(38(10)80-64)87-63-56(83-42(66)31-30-39-25-21-19-22-26-39)52(45(69)36(8)78-63)84-58(74)32(3)4/h19,21-22,25-26,30-38,40,43-57,60-64,67-73H,11-18,20,23-24,27-29H2,1-10H3/t33-,34-,35+,36-,37-,38-,40-,43-,44-,45-,46+,47-,48+,49+,50-,51-,52+,53-,54+,55+,56+,57+,60-,61-,62-,63-,64-/m0/s1
• InChIKey: SNEDYVMYDFOKJF-HLPUTRMJSA-N
• XLogP: 4.33
• TPSA: 339.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.48
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(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)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate (CID 163068132) is [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(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)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(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)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate is CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H](O)[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]2O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)C=Cc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1OC(=O)[C@@H](C)CC.

What is the InChIKey of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

The InChIKey is SNEDYVMYDFOKJF-HLPUTRMJSA-N. The full InChI is InChI=1S/C64H100O25/c1-11-13-20-27-40-28-23-17-15-14-16-18-24-29-41(65)82-53-49(73)61(88-54-47(71)44(68)35(7)77-62(54)81-40)79-37(9)50(53)86-64-57(85-59(75)33(5)12-2)55(89-60-48(72)46(70)43(67)34(6)76-60)51(38(10)80-64)87-63-56(83-42(66)31-30-39-25-21-19-22-26-39)52(45(69)36(8)78-63)84-58(74)32(3)4/h19,21-22,25-26,30-38,40,43-57,60-64,67-73H,11-18,20,23-24,27-29H2,1-10H3/t33-,34-,35+,36-,37-,38-,40-,43-,44-,45-,46+,47-,48+,49+,50-,51-,52+,53-,54+,55+,56+,57+,60-,61-,62-,63-,64-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate?

[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate has a molecular weight of 1269.48 g/mol, XLogP of 4.33, 18 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 163068132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).