20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

C35H52O6 — CID 162817730

About 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid (PubChem CID 162817730) has the molecular formula C35H52O6 and a molecular weight of 568.80 g/mol. Its IUPAC name is 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid.

Molecular Properties

• Compound Name: 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
• PubChem CID: 162817730
• Molecular Formula: C35H52O6
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.38
• IUPAC Name: 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid
• SMILES: CC=C(C)C(=O)OC1CC(C)C(C)C2C3=CCC4C56CCC(O)(OC5)C(C)(C)C6CCC4(C)C3(C)CCC12C(=O)O
• InChI: InChI=1S/C35H52O6/c1-9-20(2)28(36)41-26-18-21(3)22(4)27-23-10-11-25-32(8,31(23,7)14-16-34(26,27)29(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)19-40-35/h9-10,21-22,24-27,39H,11-19H2,1-8H3,(H,37,38)
• InChIKey: ZZUXMBOSLJTUDZ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.80
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid?

The IUPAC name of 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid (CID 162817730) is 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid.

What is the SMILES notation for 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid?

The canonical SMILES for 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid is CC=C(C)C(=O)OC1CC(C)C(C)C2C3=CCC4C56CCC(O)(OC5)C(C)(C)C6CCC4(C)C3(C)CCC12C(=O)O.

What is the InChIKey of 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid?

The InChIKey is ZZUXMBOSLJTUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O6/c1-9-20(2)28(36)41-26-18-21(3)22(4)27-23-10-11-25-32(8,31(23,7)14-16-34(26,27)29(37)38)13-12-24-30(5,6)35(39)17-15-33(24,25)19-40-35/h9-10,21-22,24-27,39H,11-19H2,1-8H3,(H,37,38).

What are the key properties of 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid?

20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid has a molecular weight of 568.80 g/mol, XLogP of 6.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-hydroxy-7,8,14,15,19,19-hexamethyl-10-(2-methylbut-2-enoyloxy)-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid is sourced from PubChem (CID 162817730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).