6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C38H58O10 — CID 163099075

About 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163099075) has the molecular formula C38H58O10 and a molecular weight of 674.87 g/mol. Its IUPAC name is 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163099075
• Molecular Formula: C38H58O10
• Molecular Weight: 674.87 g/mol
• Exact Mass: 674.40
• IUPAC Name: 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC1(C)CCC2(C(=O)O)CCC3(CCC=O)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C38H58O10/c1-33(2)15-16-37(32(45)46)17-18-38(12-7-19-39)21(22(37)20-33)8-9-24-35(5)13-11-25(34(3,4)23(35)10-14-36(24,38)6)47-31-28(42)26(40)27(41)29(48-31)30(43)44/h8,19,22-29,31,40-42H,7,9-18,20H2,1-6H3,(H,43,44)(H,45,46)
• InChIKey: DZKOXINVJCTGFJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 170.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.87
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163099075) is 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C)CCC2(C(=O)O)CCC3(CCC=O)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DZKOXINVJCTGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O10/c1-33(2)15-16-37(32(45)46)17-18-38(12-7-19-39)21(22(37)20-33)8-9-24-35(5)13-11-25(34(3,4)23(35)10-14-36(24,38)6)47-31-28(42)26(40)27(41)29(48-31)30(43)44/h8,19,22-29,31,40-42H,7,9-18,20H2,1-6H3,(H,43,44)(H,45,46).

What are the key properties of 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 674.87 g/mol, XLogP of 5.11, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[8a-carboxy-4,4,6a,11,11,14b-hexamethyl-6b-(3-oxopropyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163099075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).