3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid

C33H52O5 — CID 85418700

About 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid

3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid (PubChem CID 85418700) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid
• PubChem CID: 85418700
• Molecular Formula: C33H52O5
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.38
• IUPAC Name: 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid
• SMILES: CC12CCC3C(C)(C)C(OC(=O)CC(=O)O)CCC3(C)C1CCC1C(=CCC3C(C)(C)C(O)CCC13C)C2
• InChI: InChI=1S/C33H52O5/c1-29(2)22-10-8-20-19-31(5)15-12-23-30(3,4)26(38-28(37)18-27(35)36)14-17-33(23,7)24(31)11-9-21(20)32(22,6)16-13-25(29)34/h8,21-26,34H,9-19H2,1-7H3,(H,35,36)
• InChIKey: FLBONCYMCTVFPW-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid?

The IUPAC name of 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid (CID 85418700) is 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid is CC12CCC3C(C)(C)C(OC(=O)CC(=O)O)CCC3(C)C1CCC1C(=CCC3C(C)(C)C(O)CCC13C)C2.

What is the InChIKey of 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid?

The InChIKey is FLBONCYMCTVFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O5/c1-29(2)22-10-8-20-19-31(5)15-12-23-30(3,4)26(38-28(37)18-27(35)36)14-17-33(23,7)24(31)11-9-21(20)32(22,6)16-13-25(29)34/h8,21-26,34H,9-19H2,1-7H3,(H,35,36).

What are the key properties of 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid?

3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid has a molecular weight of 528.77 g/mol, XLogP of 7.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 85418700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).