6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

C40H60O13 — CID 162897106

About 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 162897106) has the molecular formula C40H60O13 and a molecular weight of 748.91 g/mol. Its IUPAC name is 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 162897106
• Molecular Formula: C40H60O13
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.40
• IUPAC Name: 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES: CC12CCC3(C(=O)O)C(C1)C1=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C1(C)CC23
• InChI: InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-28(45)29(27(44)30(53-33)31(46)47)52-32-26(43)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)
• InChIKey: WCCNQYBVEKKPSI-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (CID 162897106) is 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is CC12CCC3(C(=O)O)C(C1)C1=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C1(C)CC23.

What is the InChIKey of 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The InChIKey is WCCNQYBVEKKPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-28(45)29(27(44)30(53-33)31(46)47)52-32-26(43)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49).

What are the key properties of 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 748.91 g/mol, XLogP of 2.83, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl)oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162897106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).