8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

C69H110O37 — CID 133052666

About 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 133052666) has the molecular formula C69H110O37 and a molecular weight of 1531.60 g/mol. Its IUPAC name is 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 133052666
• Molecular Formula: C69H110O37
• Molecular Weight: 1531.60 g/mol
• Exact Mass: 1530.67
• IUPAC Name: 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4)OCC(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1OC1OCC(O)C(O)C1O
• InChI: InChI=1S/C69H110O37/c1-24-49(100-55-45(86)36(77)28(74)21-93-55)50(101-56-46(87)37(78)29(75)22-94-56)48(89)58(96-24)102-51-38(79)30(76)23-95-59(51)106-63(92)69-14-12-64(2,3)16-26(69)25-8-9-34-65(4)17-27(73)54(68(7,62(90)91)35(65)10-11-67(34,6)66(25,5)13-15-69)105-61-53(44(85)41(82)33(20-72)99-61)104-60-52(43(84)40(81)32(19-71)98-60)103-57-47(88)42(83)39(80)31(18-70)97-57/h8,24,26-61,70-89H,9-23H2,1-7H3,(H,90,91)
• InChIKey: OMLTZGGUOLBXJO-UHFFFAOYSA-N
• XLogP: -7.58
• TPSA: 588.19 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.60
LogP ≤ 5	-7.58
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

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 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (CID 133052666) is 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The canonical SMILES for 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C(=O)O)C6CCC5(C)C3(C)CC4)OCC(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1OC1OCC(O)C(O)C1O.

What is the InChIKey of 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

The InChIKey is OMLTZGGUOLBXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H110O37/c1-24-49(100-55-45(86)36(77)28(74)21-93-55)50(101-56-46(87)37(78)29(75)22-94-56)48(89)58(96-24)102-51-38(79)30(76)23-95-59(51)106-63(92)69-14-12-64(2,3)16-26(69)25-8-9-34-65(4)17-27(73)54(68(7,62(90)91)35(65)10-11-67(34,6)66(25,5)13-15-69)105-61-53(44(85)41(82)33(20-72)99-61)104-60-52(43(84)40(81)32(19-71)98-60)103-57-47(88)42(83)39(80)31(18-70)97-57/h8,24,26-61,70-89H,9-23H2,1-7H3,(H,90,91).

What are the key properties of 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid?

8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 1531.60 g/mol, XLogP of -7.58, 18 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 133052666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).