2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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

C68H100O30 — CID 163018856

About 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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

2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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 163018856) has the molecular formula C68H100O30 and a molecular weight of 1397.52 g/mol. Its IUPAC name is 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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: 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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: 163018856
• Molecular Formula: C68H100O30
• Molecular Weight: 1397.52 g/mol
• Exact Mass: 1396.63
• IUPAC Name: 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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: COc1ccc(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(O)C4O)C(OC4OCC(O)C(O)C4O)C3O)C2O)cc1
• InChI: InChI=1S/C68H100O30/c1-29-51(93-41(74)16-11-31-9-12-32(87-8)13-10-31)49(82)54(96-59-50(83)53(95-57-47(80)43(76)37(73)27-89-57)52(30(2)90-59)94-56-46(79)42(75)36(72)26-88-56)60(91-29)98-62(86)67-20-19-63(3,4)23-34(67)33-14-15-39-64(5)24-35(71)55(97-58-48(81)45(78)44(77)38(25-69)92-58)66(7,61(84)85)40(64)17-18-65(39,6)68(33,28-70)22-21-67/h9-14,16,29-30,34-40,42-60,69-73,75-83H,15,17-28H2,1-8H3,(H,84,85)
• InChIKey: KJWARKGDEFTVDD-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 465.42 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.52
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'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 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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 163018856) is 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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 COc1ccc(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(O)C4O)C(OC4OCC(O)C(O)C4O)C3O)C2O)cc1.

What is the InChIKey of 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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 KJWARKGDEFTVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H100O30/c1-29-51(93-41(74)16-11-31-9-12-32(87-8)13-10-31)49(82)54(96-59-50(83)53(95-57-47(80)43(76)37(73)27-89-57)52(30(2)90-59)94-56-46(79)42(75)36(72)26-88-56)60(91-29)98-62(86)67-20-19-63(3,4)23-34(67)33-14-15-39-64(5)24-35(71)55(97-58-48(81)45(78)44(77)38(25-69)92-58)66(7,61(84)85)40(64)17-18-65(39,6)68(33,28-70)22-21-67/h9-14,16,29-30,34-40,42-60,69-73,75-83H,15,17-28H2,1-8H3,(H,84,85).

What are the key properties of 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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?

2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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 1397.52 g/mol, XLogP of -1.60, 17 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-8a-[4-hydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-[3-(4-methoxyphenyl)prop-2-enoyloxy]-6-methyloxan-2-yl]oxycarbonyl-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 163018856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).