4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

C30H48O4 — CID 85276874

About 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (PubChem CID 85276874) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.

Molecular Properties

• Compound Name: 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
• PubChem CID: 85276874
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
• SMILES: C=C(CCC(C)C1CCC2(C)C3CCC4C(C(=O)O)C(O)CC(O)C45CC35CCC12C)C(C)C
• InChI: InChI=1S/C30H48O4/c1-17(2)18(3)7-8-19(4)20-11-12-28(6)23-10-9-21-25(26(33)34)22(31)15-24(32)30(21)16-29(23,30)14-13-27(20,28)5/h17,19-25,31-32H,3,7-16H2,1-2,4-6H3,(H,33,34)
• InChIKey: YWHSVTOZVOOYJX-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?

The IUPAC name of 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (CID 85276874) is 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.

What is the SMILES notation for 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?

The canonical SMILES for 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is C=C(CCC(C)C1CCC2(C)C3CCC4C(C(=O)O)C(O)CC(O)C45CC35CCC12C)C(C)C.

What is the InChIKey of 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?

The InChIKey is YWHSVTOZVOOYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4/c1-17(2)18(3)7-8-19(4)20-11-12-28(6)23-10-9-21-25(26(33)34)22(31)15-24(32)30(21)16-29(23,30)14-13-27(20,28)5/h17,19-25,31-32H,3,7-16H2,1-2,4-6H3,(H,33,34).

What are the key properties of 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?

4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid has a molecular weight of 472.71 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dihydroxy-12,16-dimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is sourced from PubChem (CID 85276874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).