[(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate

C87H147NO39 — CID 76900404

About [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate

[(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate (PubChem CID 76900404) has the molecular formula C87H147NO39 and a molecular weight of 1831.10 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate
• PubChem CID: 76900404
• Molecular Formula: C87H147NO39
• Molecular Weight: 1831.10 g/mol
• Exact Mass: 1829.96
• IUPAC Name: [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate
• SMILES: CCC[C@H](O)CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O[C@@H](CCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H](O[C@H](CNc5ccc(OC)cc5)[C@@H](O)[C@H](O)[C@@H](O)C=O)O[C@H](C)[C@@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)O[C@H]3C)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](C)[C@@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C87H147NO39/c1-13-29-52(93)31-25-21-17-15-19-23-28-34-59(96)121-79-77(127-84-70(107)66(103)61(98)47(8)113-84)74(123-81(110)43(4)45(6)92)50(11)116-87(79)125-75-67(104)64(101)57(41-90)119-85(75)124-72-48(9)114-82(71(108)68(72)105)117-54(30-14-2)32-26-22-18-16-20-24-27-33-58(95)120-78-76(126-83-69(106)65(102)60(97)46(7)112-83)73(122-80(109)42(3)44(5)91)49(10)115-86(78)118-56(63(100)62(99)55(94)40-89)39-88-51-35-37-53(111-12)38-36-51/h35-38,40,42-50,52,54-57,60-79,82-88,90-94,97-108H,13-34,39,41H2,1-12H3/t42-,43-,44+,45+,46-,47+,48+,49-,50-,52+,54+,55+,56-,57-,60-,61+,62-,63-,64-,65+,66-,67+,68+,69+,70-,71+,72+,73-,74-,75-,76+,77+,78+,79+,82-,83-,84+,85+,86-,87-/m1/s1
• InChIKey: JBSNAMSLXHZQGQ-PWWUIKAMSA-N
• XLogP: 0.41
• TPSA: 598.20 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 40
• Rotatable Bonds: 53
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.10
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate (CID 76900404) is [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate is CCC[C@H](O)CCCCCCCCCC(=O)O[C@@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O[C@@H](CCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H](O[C@H](CNc5ccc(OC)cc5)[C@@H](O)[C@H](O)[C@@H](O)C=O)O[C@H](C)[C@@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)O[C@H]3C)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](C)[C@@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?

The InChIKey is JBSNAMSLXHZQGQ-PWWUIKAMSA-N. The full InChI is InChI=1S/C87H147NO39/c1-13-29-52(93)31-25-21-17-15-19-23-28-34-59(96)121-79-77(127-84-70(107)66(103)61(98)47(8)113-84)74(123-81(110)43(4)45(6)92)50(11)116-87(79)125-75-67(104)64(101)57(41-90)119-85(75)124-72-48(9)114-82(71(108)68(72)105)117-54(30-14-2)32-26-22-18-16-20-24-27-33-58(95)120-78-76(126-83-69(106)65(102)60(97)46(7)112-83)73(122-80(109)42(3)44(5)91)49(10)115-86(78)118-56(63(100)62(99)55(94)40-89)39-88-51-35-37-53(111-12)38-36-51/h35-38,40,42-50,52,54-57,60-79,82-88,90-94,97-108H,13-34,39,41H2,1-12H3/t42-,43-,44+,45+,46-,47+,48+,49-,50-,52+,54+,55+,56-,57-,60-,61+,62-,63-,64-,65+,66-,67+,68+,69+,70-,71+,72+,73-,74-,75-,76+,77+,78+,79+,82-,83-,84+,85+,86-,87-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate?

[(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate has a molecular weight of 1831.10 g/mol, XLogP of 0.41, 53 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[(4S)-14-[(2R,3S,4S,5R,6R)-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2-[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-(4-methoxyanilino)-6-oxohexan-2-yl]oxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-14-oxotetradecan-4-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (11S)-11-hydroxytetradecanoate is sourced from PubChem (CID 76900404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).