2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid

C84H135NO40 — CID 163112417

About 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid

2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid (PubChem CID 163112417) has the molecular formula C84H135NO40 and a molecular weight of 1798.97 g/mol. Its IUPAC name is 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid
• PubChem CID: 163112417
• Molecular Formula: C84H135NO40
• Molecular Weight: 1798.97 g/mol
• Exact Mass: 1797.86
• IUPAC Name: 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid
• SMILES: CC(=O)OC[C@@H]1O[C@H](O[C@@H](CC(C)C)[C@H](CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(=O)N(C)C(C)C(=O)O)OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C84H135NO40/c1-44(2)38-59(58(110-49(7)90)36-32-28-24-21-23-27-31-35-56(97)34-30-26-22-19-17-15-16-18-20-25-29-33-37-64(99)85(14)45(3)79(104)105)117-80-67(102)66(101)70(61(119-80)41-106-46(4)87)123-82-76(125-84-78(116-55(13)96)75(114-53(11)94)72(112-51(9)92)63(121-84)43-108-48(6)89)69(57(98)40-109-82)122-81-68(103)73(65(100)60(39-86)118-81)124-83-77(115-54(12)95)74(113-52(10)93)71(111-50(8)91)62(120-83)42-107-47(5)88/h44-45,57-63,65-78,80-84,86,98,100-103H,15-43H2,1-14H3,(H,104,105)/t45?,57-,58+,59+,60-,61+,62-,63+,65+,66+,67+,68-,69+,70+,71-,72+,73+,74+,75-,76-,77-,78+,80+,81+,82+,83+,84-/m1/s1
• InChIKey: PUAYSAXDOORKGV-VLBYHCQFSA-N
• XLogP: 3.70
• TPSA: 551.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 54
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1798.97
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid?

The IUPAC name of 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid (CID 163112417) is 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid.

What is the SMILES notation for 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid?

The canonical SMILES for 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid is CC(=O)OC[C@@H]1O[C@H](O[C@@H](CC(C)C)[C@H](CCCCCCCCCC(=O)CCCCCCCCCCCCCCC(=O)N(C)C(C)C(=O)O)OC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]2O)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid?

The InChIKey is PUAYSAXDOORKGV-VLBYHCQFSA-N. The full InChI is InChI=1S/C84H135NO40/c1-44(2)38-59(58(110-49(7)90)36-32-28-24-21-23-27-31-35-56(97)34-30-26-22-19-17-15-16-18-20-25-29-33-37-64(99)85(14)45(3)79(104)105)117-80-67(102)66(101)70(61(119-80)41-106-46(4)87)123-82-76(125-84-78(116-55(13)96)75(114-53(11)94)72(112-51(9)92)63(121-84)43-108-48(6)89)69(57(98)40-109-82)122-81-68(103)73(65(100)60(39-86)118-81)124-83-77(115-54(12)95)74(113-52(10)93)71(111-50(8)91)62(120-83)42-107-47(5)88/h44-45,57-63,65-78,80-84,86,98,100-103H,15-43H2,1-14H3,(H,104,105)/t45?,57-,58+,59+,60-,61+,62-,63+,65+,66+,67+,68-,69+,70+,71-,72+,73+,74+,75-,76-,77-,78+,80+,81+,82+,83+,84-/m1/s1.

What are the key properties of 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid?

2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid has a molecular weight of 1798.97 g/mol, XLogP of 3.70, 54 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(26S,27S)-26-acetyloxy-27-[(2S,3S,4S,5R,6S)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-29-methyl-16-oxotriacontanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 163112417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).