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

C68H116O27 — CID 102387531

About [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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 102387531) has the molecular formula C68H116O27 and a molecular weight of 1365.65 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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: 102387531
• Molecular Formula: C68H116O27
• Molecular Weight: 1365.65 g/mol
• Exact Mass: 1364.77
• IUPAC Name: [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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: C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)C(C)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2[C@@H](O)[C@@H](OC(=O)CCCCCCCCCCC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCCC(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/C68H116O27/c1-11-14-16-17-18-19-22-25-29-33-45(71)88-58-53(79)55(93-68-61(95-64-51(77)49(75)48(74)44(35-69)87-64)60(91-63(81)37(5)38(6)70)56(42(10)85-68)90-62(80)36(4)13-3)41(9)83-66(58)92-54-40(8)84-67-59(52(54)78)89-46(72)34-30-26-23-20-21-24-28-32-43(31-27-15-12-2)86-65-57(94-67)50(76)47(73)39(7)82-65/h13,37-44,47-61,64-70,73-79H,11-12,14-35H2,1-10H3/b36-13+/t37?,38?,39-,40+,41+,42+,43?,44-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,64+,65+,66+,67-,68+/m1/s1
• InChIKey: WYUYCVBEFZMXHG-JXEYEWGKSA-N
• XLogP: 4.79
• TPSA: 379.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

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,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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 102387531) is [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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 C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)C(C)O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2[C@@H](O)[C@@H](OC(=O)CCCCCCCCCCC)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCCC(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,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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 WYUYCVBEFZMXHG-JXEYEWGKSA-N. The full InChI is InChI=1S/C68H116O27/c1-11-14-16-17-18-19-22-25-29-33-45(71)88-58-53(79)55(93-68-61(95-64-51(77)49(75)48(74)44(35-69)87-64)60(91-63(81)37(5)38(6)70)56(42(10)85-68)90-62(80)36(4)13-3)41(9)83-66(58)92-54-40(8)84-67-59(52(54)78)89-46(72)34-30-26-23-20-21-24-28-32-43(31-27-15-12-2)86-65-57(94-67)50(76)47(73)39(7)82-65/h13,37-44,47-61,64-70,73-79H,11-12,14-35H2,1-10H3/b36-13+/t37?,38?,39-,40+,41+,42+,43?,44-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,64+,65+,66+,67-,68+/m1/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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 1365.65 g/mol, XLogP of 4.79, 27 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-4-hydroxy-5-[(2S,3R,4R,5S,6S)-4-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1R,3R,5S,6R,7R,8R,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 102387531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).