(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid

C50H88O26 — CID 118725705

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

(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid (PubChem CID 118725705) has the molecular formula C50H88O26 and a molecular weight of 1105.23 g/mol. Its IUPAC name is (3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid.

Molecular Properties

• Compound Name: (3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid
• PubChem CID: 118725705
• Molecular Formula: C50H88O26
• Molecular Weight: 1105.23 g/mol
• Exact Mass: 1104.56
• IUPAC Name: (3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid
• SMILES: CCCCC[C@@H](CCCCCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC(=O)[C@H](C)[C@@H](C)O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]2O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C50H88O26/c1-8-9-13-17-29(18-15-12-10-11-14-16-28(54)19-32(55)56)70-50-44(37(61)35(59)31(72-50)21-67-49-43(36(60)33(57)26(6)69-49)74-46(66)23(3)25(5)53)76-47-39(63)38(62)41(30(20-51)71-47)75-48-40(64)42(34(58)27(7)68-48)73-45(65)22(2)24(4)52/h22-31,33-44,47-54,57-64H,8-21H2,1-7H3,(H,55,56)/t22-,23-,24-,25-,26+,27+,28+,29+,30-,31-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,47+,48+,49-,50-/m1/s1
• InChIKey: GJQVVLQAMKHYLO-STBSFULTSA-N
• XLogP: -2.02
• TPSA: 406.50 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.23
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid (CID 118725705) is (3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid.

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

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

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

The InChIKey is GJQVVLQAMKHYLO-STBSFULTSA-N. The full InChI is InChI=1S/C50H88O26/c1-8-9-13-17-29(18-15-12-10-11-14-16-28(54)19-32(55)56)70-50-44(37(61)35(59)31(72-50)21-67-49-43(36(60)33(57)26(6)69-49)74-46(66)23(3)25(5)53)76-47-39(63)38(62)41(30(20-51)71-47)75-48-40(64)42(34(58)27(7)68-48)73-45(65)22(2)24(4)52/h22-31,33-44,47-54,57-64H,8-21H2,1-7H3,(H,55,56)/t22-,23-,24-,25-,26+,27+,28+,29+,30-,31-,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43-,44-,47+,48+,49-,50-/m1/s1.

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

(3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid has a molecular weight of 1105.23 g/mol, XLogP of -2.02, 30 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R)-3-hydroxy-2-methylbutanoyl]oxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyhexadecanoic acid is sourced from PubChem (CID 118725705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).