6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

C52H82O24 — CID 162972037

About 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid (PubChem CID 162972037) has the molecular formula C52H82O24 and a molecular weight of 1091.20 g/mol. Its IUPAC name is 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 162972037
• Molecular Formula: C52H82O24
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.52
• IUPAC Name: 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
• SMILES: CC(=O)OC1CC2(C)C3(C)CCC4C(C)(C)C(OC5OC(C(=O)O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC23OC(O)C12C(OC(C)=O)C(O)C(C)(C)CC23
• InChI: InChI=1S/C52H82O24/c1-20(55)68-28-17-50(9)49(8)14-10-24-47(5,6)27(12-13-48(24,7)25(49)11-15-51(50)26-16-46(3,4)39(64)40(69-21(2)56)52(26,28)45(67)76-51)72-44-38(75-43-34(62)32(60)30(58)23(19-54)71-43)36(35(63)37(74-44)41(65)66)73-42-33(61)31(59)29(57)22(18-53)70-42/h22-40,42-45,53-54,57-64,67H,10-19H2,1-9H3,(H,65,66)
• InChIKey: UFJXHJRIAQNJLZ-UHFFFAOYSA-N
• XLogP: -1.68
• TPSA: 377.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.20
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid (CID 162972037) is 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid is CC(=O)OC1CC2(C)C3(C)CCC4C(C)(C)C(OC5OC(C(=O)O)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC23OC(O)C12C(OC(C)=O)C(O)C(C)(C)CC23.

What is the InChIKey of 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is UFJXHJRIAQNJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82O24/c1-20(55)68-28-17-50(9)49(8)14-10-24-47(5,6)27(12-13-48(24,7)25(49)11-15-51(50)26-16-46(3,4)39(64)40(69-21(2)56)52(26,28)45(67)76-51)72-44-38(75-43-34(62)32(60)30(58)23(19-54)71-43)36(35(63)37(74-44)41(65)66)73-42-33(61)31(59)29(57)22(18-53)70-42/h22-40,42-45,53-54,57-64,67H,10-19H2,1-9H3,(H,65,66).

What are the key properties of 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid?

6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 1091.20 g/mol, XLogP of -1.68, 11 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,22-diacetyloxy-21,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 162972037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).