6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

C79H122O42 — CID 163105573

About 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 163105573) has the molecular formula C79H122O42 and a molecular weight of 1743.80 g/mol. Its IUPAC name is 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 163105573
• Molecular Formula: C79H122O42
• Molecular Weight: 1743.80 g/mol
• Exact Mass: 1742.74
• IUPAC Name: 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC1C(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC3OC(C)C(OC4CCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C2OC(C)=O)OC(O)C(O)C1O
• InChI: InChI=1S/C79H122O42/c1-27-55(111-36-13-12-33(84)57(45(36)91)115-66-50(96)42(88)34(85)24-105-66)48(94)53(99)68(107-27)114-56-28(2)108-71(63(61(56)110-30(4)83)119-70-60(109-29(3)82)47(93)49(95)65(103)120-70)121-73(104)79-20-19-74(5,6)21-32(79)31-11-14-39-75(7)17-16-41(76(8,26-81)38(75)15-18-77(39,9)78(31,10)22-40(79)87)113-72-62(118-69-52(98)46(92)44(90)37(23-80)112-69)58(54(100)59(117-72)64(101)102)116-67-51(97)43(89)35(86)25-106-67/h11,26-28,32-63,65-72,80,84-100,103H,12-25H2,1-10H3,(H,101,102)
• InChIKey: PTPJOIZEEAUHTP-UHFFFAOYSA-N
• XLogP: -6.62
• TPSA: 646.86 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 41
• Rotatable Bonds: 21
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.80
LogP ≤ 5	-6.62
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (CID 163105573) is 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is CC(=O)OC1C(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC3OC(C)C(OC4CCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C2OC(C)=O)OC(O)C(O)C1O.

What is the InChIKey of 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The InChIKey is PTPJOIZEEAUHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H122O42/c1-27-55(111-36-13-12-33(84)57(45(36)91)115-66-50(96)42(88)34(85)24-105-66)48(94)53(99)68(107-27)114-56-28(2)108-71(63(61(56)110-30(4)83)119-70-60(109-29(3)82)47(93)49(95)65(103)120-70)121-73(104)79-20-19-74(5,6)21-32(79)31-11-14-39-75(7)17-16-41(76(8,26-81)38(75)15-18-77(39,9)78(31,10)22-40(79)87)113-72-62(118-69-52(98)46(92)44(90)37(23-80)112-69)58(54(100)59(117-72)64(101)102)116-67-51(97)43(89)35(86)25-106-67/h11,26-28,32-63,65-72,80,84-100,103H,12-25H2,1-10H3,(H,101,102).

What are the key properties of 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 1743.80 g/mol, XLogP of -6.62, 21 rotatable bonds, 20 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8a-[4-acetyloxy-3-(3-acetyloxy-4,5,6-trihydroxyoxan-2-yl)oxy-5-[5-[2,4-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163105573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).