8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C87H130O45 — CID 162848971

About 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 162848971) has the molecular formula C87H130O45 and a molecular weight of 1895.95 g/mol. Its IUPAC name is 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 162848971
• Molecular Formula: C87H130O45
• Molecular Weight: 1895.95 g/mol
• Exact Mass: 1894.79
• IUPAC Name: 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: COc1cc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(OC4OCC(O)(COC(=O)CC(C)(O)CC(=O)O)C4O)C3O)C2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC
• InChI: InChI=1S/C87H130O45/c1-35-62(126-72-60(106)64(42(93)31-118-72)127-71-57(103)52(98)41(92)30-117-71)66(128-77-69(108)87(113,34-120-77)33-119-51(97)27-81(5,112)26-49(94)95)61(107)75(121-35)130-68-67(129-73-58(104)55(101)53(99)45(28-88)123-73)63(125-50(96)15-12-37-22-43(114-9)65(116-11)44(23-37)115-10)36(2)122-76(68)132-79(111)85-19-18-80(3,4)24-39(85)38-13-14-47-82(6)25-40(91)70(131-74-59(105)56(102)54(100)46(29-89)124-74)84(8,78(109)110)48(82)16-17-83(47,7)86(38,32-90)21-20-85/h12-13,15,22-23,35-36,39-42,45-48,52-64,66-77,88-93,98-108,112-113H,14,16-21,24-34H2,1-11H3,(H,94,95)(H,109,110)
• InChIKey: QJWQSPRMKKWPBX-UHFFFAOYSA-N
• XLogP: -5.12
• TPSA: 685.55 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 43
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.95
LogP ≤ 5	-5.12
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 162848971) is 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

What is the SMILES notation for 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The canonical SMILES for 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is COc1cc(C=CC(=O)OC2C(C)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(OC4OCC(O)(COC(=O)CC(C)(O)CC(=O)O)C4O)C3O)C2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC.

What is the InChIKey of 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The InChIKey is QJWQSPRMKKWPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H130O45/c1-35-62(126-72-60(106)64(42(93)31-118-72)127-71-57(103)52(98)41(92)30-117-71)66(128-77-69(108)87(113,34-120-77)33-119-51(97)27-81(5,112)26-49(94)95)61(107)75(121-35)130-68-67(129-73-58(104)55(101)53(99)45(28-88)123-73)63(125-50(96)15-12-37-22-43(114-9)65(116-11)44(23-37)115-10)36(2)122-76(68)132-79(111)85-19-18-80(3,4)24-39(85)38-13-14-47-82(6)25-40(91)70(131-74-59(105)56(102)54(100)46(29-89)124-74)84(8,78(109)110)48(82)16-17-83(47,7)86(38,32-90)21-20-85/h12-13,15,22-23,35-36,39-42,45-48,52-64,66-77,88-93,98-108,112-113H,14,16-21,24-34H2,1-11H3,(H,94,95)(H,109,110).

What are the key properties of 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 1895.95 g/mol, XLogP of -5.12, 30 rotatable bonds, 21 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 8a-[3-[4-[4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 162848971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).