(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate

C39H60O5 — CID 162849207

About (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate

(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 162849207) has the molecular formula C39H60O5 and a molecular weight of 608.90 g/mol. Its IUPAC name is (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate
• PubChem CID: 162849207
• Molecular Formula: C39H60O5
• Molecular Weight: 608.90 g/mol
• Exact Mass: 608.44
• IUPAC Name: (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate
• SMILES: CC12CCC3C(C)(C)C(OC(=O)CCc4ccc(O)c(O)c4)CCC3(C)C1CCC1C(CCC3C(C)(C)C(O)CCC13C)C2
• InChI: InChI=1S/C39H60O5/c1-35(2)29-13-10-25-23-37(5)19-16-30-36(3,4)33(44-34(43)15-9-24-8-12-27(40)28(41)22-24)18-21-39(30,7)31(37)14-11-26(25)38(29,6)20-17-32(35)42/h8,12,22,25-26,29-33,40-42H,9-11,13-21,23H2,1-7H3
• InChIKey: GPOAVNGZTCABBJ-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.90
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate?

The IUPAC name of (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate (CID 162849207) is (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate.

What is the SMILES notation for (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate?

The canonical SMILES for (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate is CC12CCC3C(C)(C)C(OC(=O)CCc4ccc(O)c(O)c4)CCC3(C)C1CCC1C(CCC3C(C)(C)C(O)CCC13C)C2.

What is the InChIKey of (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate?

The InChIKey is GPOAVNGZTCABBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O5/c1-35(2)29-13-10-25-23-37(5)19-16-30-36(3,4)33(44-34(43)15-9-24-8-12-27(40)28(41)22-24)18-21-39(30,7)31(37)14-11-26(25)38(29,6)20-17-32(35)42/h8,12,22,25-26,29-33,40-42H,9-11,13-21,23H2,1-7H3.

What are the key properties of (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate?

(19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 608.90 g/mol, XLogP of 8.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl) 3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 162849207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).