[3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C104H163NO48 — CID 85194752

About [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 85194752) has the molecular formula C104H163NO48 and a molecular weight of 2195.41 g/mol. Its IUPAC name is [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 85194752
• Molecular Formula: C104H163NO48
• Molecular Weight: 2195.41 g/mol
• Exact Mass: 2194.03
• IUPAC Name: [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: C=CC(C)(O)CCC=C(C)C(=O)OC1C(OC(C)(C=C)CCC=C(C)C(=O)OCC2OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7NC(C)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3O)C(O)C2O)OC(C)C(O)C1O
• InChI: InChI=1S/C104H163NO48/c1-18-99(13,132)28-20-22-44(4)86(130)146-84-72(122)63(113)45(5)140-95(84)153-100(14,19-2)29-21-23-43(3)85(129)134-41-56-69(119)73(123)83(151-92-78(128)81(149-91-76(126)71(121)68(118)55(143-91)40-133-48(8)107)79(46(6)141-92)147-90-77(127)80(54(111)39-137-90)148-88-74(124)64(114)51(108)36-135-88)94(144-56)152-96(131)104-33-32-97(9,10)34-50(104)49-24-25-59-101(15)30-27-61(98(11,12)58(101)26-31-102(59,16)103(49,17)35-60(104)112)145-87-62(105-47(7)106)70(120)67(117)57(142-87)42-139-93-82(66(116)53(110)38-138-93)150-89-75(125)65(115)52(109)37-136-89/h18-19,22-24,45-46,50-84,87-95,108-128,132H,1-2,20-21,25-42H2,3-17H3,(H,105,106)
• InChIKey: PWVYXKCICNVKGU-UHFFFAOYSA-N
• XLogP: -4.19
• TPSA: 736.27 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 48
• Rotatable Bonds: 35
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2195.41
LogP ≤ 5	-4.19
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	48

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 [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 85194752) is [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is C=CC(C)(O)CCC=C(C)C(=O)OC1C(OC(C)(C=C)CCC=C(C)C(=O)OCC2OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7NC(C)=O)C(C)(C)C6CCC5(C)C3(C)CC4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(OC4OC(COC(C)=O)C(O)C(O)C4O)C3O)C(O)C2O)OC(C)C(O)C1O.

What is the InChIKey of [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is PWVYXKCICNVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H163NO48/c1-18-99(13,132)28-20-22-44(4)86(130)146-84-72(122)63(113)45(5)140-95(84)153-100(14,19-2)29-21-23-43(3)85(129)134-41-56-69(119)73(123)83(151-92-78(128)81(149-91-76(126)71(121)68(118)55(143-91)40-133-48(8)107)79(46(6)141-92)147-90-77(127)80(54(111)39-137-90)148-88-74(124)64(114)51(108)36-135-88)94(144-56)152-96(131)104-33-32-97(9,10)34-50(104)49-24-25-59-101(15)30-27-61(98(11,12)58(101)26-31-102(59,16)103(49,17)35-60(104)112)145-87-62(105-47(7)106)70(120)67(117)57(142-87)42-139-93-82(66(116)53(110)38-138-93)150-89-75(125)65(115)52(109)37-136-89/h18-19,22-24,45-46,50-84,87-95,108-128,132H,1-2,20-21,25-42H2,3-17H3,(H,105,106).

What are the key properties of [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 2195.41 g/mol, XLogP of -4.19, 35 rotatable bonds, 23 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-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-[[6-[4,5-dihydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-4,5-dihydroxyoxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 85194752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).