6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C43H62O16 — CID 162885328

About 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162885328) has the molecular formula C43H62O16 and a molecular weight of 834.95 g/mol. Its IUPAC name is 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 162885328
• Molecular Formula: C43H62O16
• Molecular Weight: 834.95 g/mol
• Exact Mass: 834.40
• IUPAC Name: 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C1(C)C2
• InChI: InChI=1S/C43H62O16/c1-37(2)19-9-12-42(7)31(18(44)15-20-40(42,5)13-14-41(6)22-16-38(3,36(54)56-22)17-43(20,41)8)39(19,4)11-10-21(37)55-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,45-49H,9-14,16-17H2,1-8H3,(H,50,51)(H,52,53)
• InChIKey: XKMSLBUURKXWTL-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 256.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.95
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162885328) is 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C1(C)C2.

What is the InChIKey of 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XKMSLBUURKXWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O16/c1-37(2)19-9-12-42(7)31(18(44)15-20-40(42,5)13-14-41(6)22-16-38(3,36(54)56-22)17-43(20,41)8)39(19,4)11-10-21(37)55-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,45-49H,9-14,16-17H2,1-8H3,(H,50,51)(H,52,53).

What are the key properties of 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 834.95 g/mol, XLogP of 2.09, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-carboxy-4,5-dihydroxy-2-[(2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162885328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).