6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid

C47H74O18 — CID 163058227

About 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid

6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 163058227) has the molecular formula C47H74O18 and a molecular weight of 927.09 g/mol. Its IUPAC name is 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 163058227
• Molecular Formula: C47H74O18
• Molecular Weight: 927.09 g/mol
• Exact Mass: 926.49
• IUPAC Name: 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: COC1OC(OC2C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C47H74O18/c1-42(2)15-17-47(41(58)65-38-30(52)28(50)27(49)23(20-48)60-38)18-16-45(6)21(22(47)19-42)9-10-25-44(5)13-12-26(43(3,4)24(44)11-14-46(25,45)7)61-39-31(53)29(51)34(35(63-39)36(56)57)62-40-33(55)32(54)37(59-8)64-40/h9,22-35,37-40,48-55H,10-20H2,1-8H3,(H,56,57)
• InChIKey: NUSKZTQGGDYODN-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 280.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.09
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 163058227) is 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid is COC1OC(OC2C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C)C(O)C2O)C(O)C1O.

What is the InChIKey of 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is NUSKZTQGGDYODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74O18/c1-42(2)15-17-47(41(58)65-38-30(52)28(50)27(49)23(20-48)60-38)18-16-45(6)21(22(47)19-42)9-10-25-44(5)13-12-26(43(3,4)24(44)11-14-46(25,45)7)61-39-31(53)29(51)34(35(63-39)36(56)57)62-40-33(55)32(54)37(59-8)64-40/h9,22-35,37-40,48-55H,10-20H2,1-8H3,(H,56,57).

What are the key properties of 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid?

6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 927.09 g/mol, XLogP of 1.48, 9 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(3,4-dihydroxy-5-methoxyoxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163058227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).