10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

C39H60O9 — CID 74029797

About 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid (PubChem CID 74029797) has the molecular formula C39H60O9 and a molecular weight of 672.90 g/mol. Its IUPAC name is 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid.

Molecular Properties

• Compound Name: 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
• PubChem CID: 74029797
• Molecular Formula: C39H60O9
• Molecular Weight: 672.90 g/mol
• Exact Mass: 672.42
• IUPAC Name: 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
• SMILES: CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C7OC(C)(C)OC7C6O)C(C)(C)C5CCC43C)C2C1C
• InChI: InChI=1S/C39H60O9/c1-20-12-17-38(32(41)42)18-19-39(33(43)44)23(27(38)21(20)2)10-11-25-36(8)15-14-26(34(4,5)24(36)13-16-37(25,39)9)46-31-28(40)30-29(22(3)45-31)47-35(6,7)48-30/h10,20-22,24-31,40H,11-19H2,1-9H3,(H,41,42)(H,43,44)
• InChIKey: PJTJSVDBSNUINC-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.90
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The IUPAC name of 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid (CID 74029797) is 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid.

What is the SMILES notation for 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The canonical SMILES for 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid is CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C7OC(C)(C)OC7C6O)C(C)(C)C5CCC43C)C2C1C.

What is the InChIKey of 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The InChIKey is PJTJSVDBSNUINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O9/c1-20-12-17-38(32(41)42)18-19-39(33(43)44)23(27(38)21(20)2)10-11-25-36(8)15-14-26(34(4,5)24(36)13-16-37(25,39)9)46-31-28(40)30-29(22(3)45-31)47-35(6,7)48-30/h10,20-22,24-31,40H,11-19H2,1-9H3,(H,41,42)(H,43,44).

What are the key properties of 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid has a molecular weight of 672.90 g/mol, XLogP of 6.80, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid is sourced from PubChem (CID 74029797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).