3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

C41H64O14 — CID 85246318

About 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 85246318) has the molecular formula C41H64O14 and a molecular weight of 780.95 g/mol. Its IUPAC name is 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 85246318
• Molecular Formula: C41H64O14
• Molecular Weight: 780.95 g/mol
• Exact Mass: 780.43
• IUPAC Name: 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES: CC1(C)CCC23CCC4(C)C5(C)CCC6C(C)(C)C(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7O)CCC6(C)C5CC(O)C4(OC2=O)C3C1
• InChI: InChI=1S/C41H64O14/c1-35(2)12-14-40-15-13-39(7)38(6)11-8-20-36(3,4)24(9-10-37(20,5)21(38)16-23(43)41(39,22(40)17-35)55-34(40)50)52-33-28(47)29(27(46)30(54-33)31(48)49)53-32-26(45)25(44)19(42)18-51-32/h19-30,32-33,42-47H,8-18H2,1-7H3,(H,48,49)
• InChIKey: IHGYUUCCYBIGMZ-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.95
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (CID 85246318) is 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

What is the SMILES notation for 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The canonical SMILES for 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is CC1(C)CCC23CCC4(C)C5(C)CCC6C(C)(C)C(OC7OC(C(=O)O)C(O)C(OC8OCC(O)C(O)C8O)C7O)CCC6(C)C5CC(O)C4(OC2=O)C3C1.

What is the InChIKey of 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The InChIKey is IHGYUUCCYBIGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O14/c1-35(2)12-14-40-15-13-39(7)38(6)11-8-20-36(3,4)24(9-10-37(20,5)21(38)16-23(43)41(39,22(40)17-35)55-34(40)50)52-33-28(47)29(27(46)30(54-33)31(48)49)53-32-26(45)25(44)19(42)18-51-32/h19-30,32-33,42-47H,8-18H2,1-7H3,(H,48,49).

What are the key properties of 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 780.95 g/mol, XLogP of 2.26, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 85246318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).