3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C53H84O21 — CID 85238408

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

3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 85238408) has the molecular formula C53H84O21 and a molecular weight of 1057.23 g/mol. Its IUPAC name is 3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 85238408
• Molecular Formula: C53H84O21
• Molecular Weight: 1057.23 g/mol
• Exact Mass: 1056.55
• IUPAC Name: 3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C53H84O21/c1-10-23(2)44(67)71-32-19-48(3,4)17-25-24-11-12-29-50(7)15-14-31(72-47-40(64)41(39(63)42(74-47)43(65)66)73-46-38(62)36(60)34(58)27(21-55)70-46)49(5,6)28(50)13-16-51(29,8)52(24,9)18-30(56)53(25,32)22-68-45-37(61)35(59)33(57)26(20-54)69-45/h10-11,25-42,45-47,54-64H,12-22H2,1-9H3,(H,65,66)
• InChIKey: IDHZOQWGJSOFLR-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 341.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.23
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 85238408) is 3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

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

The canonical SMILES for 3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC=C(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12COC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is IDHZOQWGJSOFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84O21/c1-10-23(2)44(67)71-32-19-48(3,4)17-25-24-11-12-29-50(7)15-14-31(72-47-40(64)41(39(63)42(74-47)43(65)66)73-46-38(62)36(60)34(58)27(21-55)70-46)49(5,6)28(50)13-16-51(29,8)52(24,9)18-30(56)53(25,32)22-68-45-37(61)35(59)33(57)26(20-54)69-45/h10-11,25-42,45-47,54-64H,12-22H2,1-9H3,(H,65,66).

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

3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1057.23 g/mol, XLogP of 0.16, 12 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxy-6-[[8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-8a-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 85238408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).