(11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid

C50H88O23 — CID 162965505

About (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid

(11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid (PubChem CID 162965505) has the molecular formula C50H88O23 and a molecular weight of 1057.23 g/mol. Its IUPAC name is (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
• PubChem CID: 162965505
• Molecular Formula: C50H88O23
• Molecular Weight: 1057.23 g/mol
• Exact Mass: 1056.57
• IUPAC Name: (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
• SMILES: CCCCC[C@H](CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)[C@@H](C)[C@H](C)O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)CC
• InChI: InChI=1S/C50H88O23/c1-9-11-17-20-30(21-18-15-13-12-14-16-19-22-32(53)54)67-48-42(35(57)33(55)27(6)64-48)73-50-43(36(58)34(56)31(23-51)68-50)72-49-44(70-45(62)24(3)10-2)39(61)41(29(8)66-49)71-47-38(60)37(59)40(28(7)65-47)69-46(63)25(4)26(5)52/h24-31,33-44,47-52,55-61H,9-23H2,1-8H3,(H,53,54)/t24-,25-,26-,27+,28+,29-,30+,31+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,47-,48-,49-,50-/m0/s1
• InChIKey: INEYXFPANCJADM-QUELTHAHSA-N
• XLogP: 1.07
• TPSA: 345.81 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.23
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?

The IUPAC name of (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid (CID 162965505) is (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid.

What is the SMILES notation for (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?

The canonical SMILES for (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid is CCCCC[C@H](CCCCCCCCCC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)[C@@H](C)[C@H](C)O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1OC(=O)[C@@H](C)CC.

What is the InChIKey of (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?

The InChIKey is INEYXFPANCJADM-QUELTHAHSA-N. The full InChI is InChI=1S/C50H88O23/c1-9-11-17-20-30(21-18-15-13-12-14-16-19-22-32(53)54)67-48-42(35(57)33(55)27(6)64-48)73-50-43(36(58)34(56)31(23-51)68-50)72-49-44(70-45(62)24(3)10-2)39(61)41(29(8)66-49)71-47-38(60)37(59)40(28(7)65-47)69-46(63)25(4)26(5)52/h24-31,33-44,47-52,55-61H,9-23H2,1-8H3,(H,53,54)/t24-,25-,26-,27+,28+,29-,30+,31+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,47-,48-,49-,50-/m0/s1.

What are the key properties of (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?

(11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid has a molecular weight of 1057.23 g/mol, XLogP of 1.07, 29 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S)-2-methylbutanoyl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid is sourced from PubChem (CID 162965505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).