(1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

C76H140O28 — CID 177427882

About (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

(1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (PubChem CID 177427882) has the molecular formula C76H140O28 and a molecular weight of 1501.93 g/mol. Its IUPAC name is (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione.

Molecular Properties

• Compound Name: (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
• PubChem CID: 177427882
• Molecular Formula: C76H140O28
• Molecular Weight: 1501.93 g/mol
• Exact Mass: 1500.95
• IUPAC Name: (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
• SMILES: CC(O)CCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@H]2O[C@@H](OC(CCCCCCCCCCCC(CCCCCCCC(C)O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C76H140O28/c1-49(79)35-27-19-12-11-17-23-31-39-51(97-73-69(91)65(87)61(83)55(45-77)101-73)37-29-21-13-7-4-3-5-8-15-24-33-41-53-43-59(81)95-47-58-64(86)68(90)72(94)76(104-58)100-54(44-60(82)96-48-57-63(85)67(89)71(93)75(99-53)103-57)42-34-25-16-10-6-9-14-22-30-38-52(40-32-26-18-20-28-36-50(2)80)98-74-70(92)66(88)62(84)56(46-78)102-74/h49-58,61-80,83-94H,3-48H2,1-2H3/t49?,50?,51?,52?,53?,54?,55-,56-,57-,58-,61-,62-,63-,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-/m1/s1
• InChIKey: DQDXNMHWHSXPHF-CXVCACIFSA-N
• XLogP: 4.99
• TPSA: 450.12 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 50
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.93
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?

The IUPAC name of (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (CID 177427882) is (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione.

What is the SMILES notation for (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?

The canonical SMILES for (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione is CC(O)CCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OC[C@H]2O[C@@H](OC(CCCCCCCCCCCC(CCCCCCCC(C)O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(=O)OC[C@H]3O[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?

The InChIKey is DQDXNMHWHSXPHF-CXVCACIFSA-N. The full InChI is InChI=1S/C76H140O28/c1-49(79)35-27-19-12-11-17-23-31-39-51(97-73-69(91)65(87)61(83)55(45-77)101-73)37-29-21-13-7-4-3-5-8-15-24-33-41-53-43-59(81)95-47-58-64(86)68(90)72(94)76(104-58)100-54(44-60(82)96-48-57-63(85)67(89)71(93)75(99-53)103-57)42-34-25-16-10-6-9-14-22-30-38-52(40-32-26-18-20-28-36-50(2)80)98-74-70(92)66(88)62(84)56(46-78)102-74/h49-58,61-80,83-94H,3-48H2,1-2H3/t49?,50?,51?,52?,53?,54?,55-,56-,57-,58-,61-,62-,63-,64-,65+,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-/m1/s1.

What are the key properties of (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?

(1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione has a molecular weight of 1501.93 g/mol, XLogP of 4.99, 50 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9S,10S,11R,12R,19R,20S,21S,22R)-9,10,11,20,21,22-hexahydroxy-3-[20-hydroxy-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosyl]-14-[24-hydroxy-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosyl]-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione is sourced from PubChem (CID 177427882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).