[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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

C94H148O42 — CID 162979564

About [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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 162979564) has the molecular formula C94H148O42 and a molecular weight of 1950.18 g/mol. Its IUPAC name is [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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: 162979564
• Molecular Formula: C94H148O42
• Molecular Weight: 1950.18 g/mol
• Exact Mass: 1948.94
• IUPAC Name: [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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(OCC2OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)OC(C)C(O)C1OC(=O)C(=CCCC(C)(O)C=C)CO
• InChI: InChI=1S/C94H148O42/c1-15-89(10,117)25-17-19-41(3)76(114)131-75-72(130-77(115)44(34-95)20-18-26-90(11,118)16-2)56(100)42(4)125-83(75)124-40-52-61(105)63(107)74(135-82-68(112)64(108)70(43(5)126-82)132-81-69(113)71(50(99)38-122-81)133-79-66(110)58(102)48(97)36-120-79)85(128-52)136-86(116)94-31-29-87(6,7)33-46(94)45-21-22-54-91(12)27-24-55(88(8,9)53(91)23-28-93(54,14)92(45,13)30-32-94)129-84-73(134-80-67(111)59(103)49(98)37-121-80)62(106)60(104)51(127-84)39-123-78-65(109)57(101)47(96)35-119-78/h15-16,19-21,42-43,46-75,78-85,95-113,117-118H,1-2,17-18,22-40H2,3-14H3
• InChIKey: UTBYCULGFTWDEN-UHFFFAOYSA-N
• XLogP: -2.73
• TPSA: 642.18 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1950.18
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	42

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-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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 162979564) is [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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(OCC2OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)OC(C)C(O)C1OC(=O)C(=CCCC(C)(O)C=C)CO.

What is the InChIKey of [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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 UTBYCULGFTWDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H148O42/c1-15-89(10,117)25-17-19-41(3)76(114)131-75-72(130-77(115)44(34-95)20-18-26-90(11,118)16-2)56(100)42(4)125-83(75)124-40-52-61(105)63(107)74(135-82-68(112)64(108)70(43(5)126-82)132-81-69(113)71(50(99)38-122-81)133-79-66(110)58(102)48(97)36-120-79)85(128-52)136-86(116)94-31-29-87(6,7)33-46(94)45-21-22-54-91(12)27-24-55(88(8,9)53(91)23-28-93(54,14)92(45,13)30-32-94)129-84-73(134-80-67(111)59(103)49(98)37-121-80)62(106)60(104)51(127-84)39-123-78-65(109)57(101)47(96)35-119-78/h15-16,19-21,42-43,46-75,78-85,95-113,117-118H,1-2,17-18,22-40H2,3-14H3.

What are the key properties of [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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 1950.18 g/mol, XLogP of -2.73, 31 rotatable bonds, 21 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[5-hydroxy-3-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-4-[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-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 162979564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).