3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid

C34H50O4 — CID 162832808

About 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid

3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid (PubChem CID 162832808) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid.

Molecular Properties

• Compound Name: 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid
• PubChem CID: 162832808
• Molecular Formula: C34H50O4
• Molecular Weight: 522.77 g/mol
• Exact Mass: 522.37
• IUPAC Name: 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid
• SMILES: CC1C2(O)CC34C=CCC56C(CC3)CC3(C)C7CC(C)(C(=O)O)CCC7(C)CCC3(C)C5CCC1(CO2)C46
• InChI: InChI=1S/C34H50O4/c1-21-32-12-8-23-29(4)16-15-27(2)13-14-28(3,26(35)36)18-24(27)30(29,5)17-22-7-11-31(19-34(21,37)38-20-32)9-6-10-33(22,23)25(31)32/h6,9,21-25,37H,7-8,10-20H2,1-5H3,(H,35,36)
• InChIKey: CFOIPGAZVIJTKO-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.77
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
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 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid?

The IUPAC name of 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid (CID 162832808) is 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid.

What is the SMILES notation for 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid?

The canonical SMILES for 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid is CC1C2(O)CC34C=CCC56C(CC3)CC3(C)C7CC(C)(C(=O)O)CCC7(C)CCC3(C)C5CCC1(CO2)C46.

What is the InChIKey of 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid?

The InChIKey is CFOIPGAZVIJTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O4/c1-21-32-12-8-23-29(4)16-15-27(2)13-14-28(3,26(35)36)18-24(27)30(29,5)17-22-7-11-31(19-34(21,37)38-20-32)9-6-10-33(22,23)25(31)32/h6,9,21-25,37H,7-8,10-20H2,1-5H3,(H,35,36).

What are the key properties of 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid?

3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid has a molecular weight of 522.77 g/mol, XLogP of 7.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-10,13,16,19,29-pentamethyl-4-oxaoctacyclo[19.4.2.11,22.13,6.09,22.010,19.013,18.06,28]nonacos-24-ene-16-carboxylic acid is sourced from PubChem (CID 162832808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).