6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

C61H94O30 — CID 163021123

About 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163021123) has the molecular formula C61H94O30 and a molecular weight of 1307.39 g/mol. Its IUPAC name is 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163021123
• Molecular Formula: C61H94O30
• Molecular Weight: 1307.39 g/mol
• Exact Mass: 1306.58
• IUPAC Name: 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OC(CO)C(O)C1O
• InChI: InChI=1S/C61H94O30/c1-22-32(66)43(86-50-39(73)35(69)33(67)28(20-62)84-50)41(75)52(81-22)89-46-45(88-49-38(72)34(68)29(21-63)85-49)42(83-24(3)64)23(2)82-53(46)91-55(80)61-16-14-56(4,5)18-26(61)25-10-11-30-57(6)19-27(65)47(90-51-40(74)36(70)37(71)44(87-51)48(76)77)60(9,54(78)79)31(57)12-13-59(30,8)58(25,7)15-17-61/h10,22-23,26-47,49-53,62-63,65-75H,11-21H2,1-9H3,(H,76,77)(H,78,79)
• InChIKey: HKQDZEUEALVUNV-UHFFFAOYSA-N
• XLogP: -2.82
• TPSA: 473.26 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.39
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163021123) is 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OC1C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OC(CO)C(O)C1O.

What is the InChIKey of 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is HKQDZEUEALVUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H94O30/c1-22-32(66)43(86-50-39(73)35(69)33(67)28(20-62)84-50)41(75)52(81-22)89-46-45(88-49-38(72)34(68)29(21-63)85-49)42(83-24(3)64)23(2)82-53(46)91-55(80)61-16-14-56(4,5)18-26(61)25-10-11-30-57(6)19-27(65)47(90-51-40(74)36(70)37(71)44(87-51)48(76)77)60(9,54(78)79)31(57)12-13-59(30,8)58(25,7)15-17-61/h10,22-23,26-47,49-53,62-63,65-75H,11-21H2,1-9H3,(H,76,77)(H,78,79).

What are the key properties of 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1307.39 g/mol, XLogP of -2.82, 15 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8a-[5-acetyloxy-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-carboxy-2-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]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163021123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).