14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

C85H156O31 — CID 139584991

About 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione

14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (PubChem CID 139584991) has the molecular formula C85H156O31 and a molecular weight of 1674.15 g/mol. Its IUPAC name is 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione.

Molecular Properties

• Compound Name: 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
• PubChem CID: 139584991
• Molecular Formula: C85H156O31
• Molecular Weight: 1674.15 g/mol
• Exact Mass: 1673.06
• IUPAC Name: 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione
• SMILES: COC1C(OC(CCCCCCCCCCCCCCCC2CC(=O)CCC3OC(OC(CCCCCCCCCCCCCC(CCCCCC(C)O)OC4OC(CO)C(O)C(O)C4OC)CC(=O)OCC4OC(O2)C(O)C(O)C4O)C(O)C(O)C3O)CCCCCC(C)OC2OC(CO)C(O)C(O)C2OC)CC(CO)C(O)C1O
• InChI: InChI=1S/C85H156O31/c1-53(89)36-28-26-34-41-58(110-85-81(106-5)76(101)70(95)64(51-88)115-85)40-31-23-19-15-12-9-13-17-21-25-33-43-60-48-66(91)107-52-65-71(96)73(98)78(103)83(116-65)111-59(47-56(90)44-45-61-68(93)72(97)77(102)82(112-60)113-61)42-32-24-20-16-11-8-6-7-10-14-18-22-30-38-57(109-62-46-55(49-86)67(92)74(99)79(62)104-3)39-35-27-29-37-54(2)108-84-80(105-4)75(100)69(94)63(50-87)114-84/h53-55,57-65,67-89,92-103H,6-52H2,1-5H3
• InChIKey: RPZDCXHCLFUBHQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 477.81 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1674.15
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?

The IUPAC name of 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione (CID 139584991) is 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione.

What is the SMILES notation for 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?

The canonical SMILES for 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione is COC1C(OC(CCCCCCCCCCCCCCCC2CC(=O)CCC3OC(OC(CCCCCCCCCCCCCC(CCCCCC(C)O)OC4OC(CO)C(O)C(O)C4OC)CC(=O)OCC4OC(O2)C(O)C(O)C4O)C(O)C(O)C3O)CCCCCC(C)OC2OC(CO)C(O)C(O)C2OC)CC(CO)C(O)C1O.

What is the InChIKey of 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?

The InChIKey is RPZDCXHCLFUBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H156O31/c1-53(89)36-28-26-34-41-58(110-85-81(106-5)76(101)70(95)64(51-88)115-85)40-31-23-19-15-12-9-13-17-21-25-33-43-60-48-66(91)107-52-65-71(96)73(98)78(103)83(116-65)111-59(47-56(90)44-45-61-68(93)72(97)77(102)82(112-60)113-61)42-32-24-20-16-11-8-6-7-10-14-18-22-30-38-57(109-62-46-55(49-86)67(92)74(99)79(62)104-3)39-35-27-29-37-54(2)108-84-80(105-4)75(100)69(94)63(50-87)114-84/h53-55,57-65,67-89,92-103H,6-52H2,1-5H3.

What are the key properties of 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione?

14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione has a molecular weight of 1674.15 g/mol, XLogP of 5.46, 54 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[16-[3,4-dihydroxy-5-(hydroxymethyl)-2-methoxycyclohexyl]oxy-22-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxytricosyl]-3-[14-[4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-20-hydroxyhenicosyl]-9,10,11,20,21,22-hexahydroxy-2,6,13,23,24-pentaoxatricyclo[17.3.1.18,12]tetracosane-5,16-dione is sourced from PubChem (CID 139584991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).