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

C56H98O34 — CID 46210157

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

(3S,11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid (PubChem CID 46210157) has the molecular formula C56H98O34 and a molecular weight of 1315.37 g/mol. Its IUPAC name is (3S,11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid.

Molecular Properties

• Compound Name: (3S,11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
• PubChem CID: 46210157
• Molecular Formula: C56H98O34
• Molecular Weight: 1315.37 g/mol
• Exact Mass: 1314.59
• IUPAC Name: (3S,11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
• SMILES: CCC[C@@H](CCCCCCC[C@H](O)CC(=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](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C56H98O34/c1-7-13-25(15-12-10-8-9-11-14-24(59)16-28(60)61)82-54-47(37(70)31(64)21(4)80-54)90-56-49(39(72)34(67)27(18-58)84-56)89-53-43(76)46(44(23(6)81-53)85-50-40(73)35(68)29(62)19(2)77-50)87-55-48(38(71)33(66)26(17-57)83-55)88-52-42(75)45(32(65)22(5)79-52)86-51-41(74)36(69)30(63)20(3)78-51/h19-27,29-59,62-76H,7-18H2,1-6H3,(H,60,61)/t19-,20-,21-,22-,23+,24+,25+,26-,27-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+/m1/s1
• InChIKey: ISJQUCYUYMOIOZ-ATAXDVQGSA-N
• XLogP: -7.38
• TPSA: 530.66 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.37
LogP ≤ 5	-7.38
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

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,5R,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid?

The IUPAC name of (3S,11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid (CID 46210157) is (3S,11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid.

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

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

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

The InChIKey is ISJQUCYUYMOIOZ-ATAXDVQGSA-N. The full InChI is InChI=1S/C56H98O34/c1-7-13-25(15-12-10-8-9-11-14-24(59)16-28(60)61)82-54-47(37(70)31(64)21(4)80-54)90-56-49(39(72)34(67)27(18-58)84-56)89-53-43(76)46(44(23(6)81-53)85-50-40(73)35(68)29(62)19(2)77-50)87-55-48(38(71)33(66)26(17-57)83-55)88-52-42(75)45(32(65)22(5)79-52)86-51-41(74)36(69)30(63)20(3)78-51/h19-27,29-59,62-76H,7-18H2,1-6H3,(H,60,61)/t19-,20-,21-,22-,23+,24+,25+,26-,27-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+/m1/s1.

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

(3S,11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid has a molecular weight of 1315.37 g/mol, XLogP of -7.38, 28 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid is sourced from PubChem (CID 46210157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).