4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid

C42H64N2O2S — CID 123806925

About 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid

4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid (PubChem CID 123806925) has the molecular formula C42H64N2O2S and a molecular weight of 661.05 g/mol. Its IUPAC name is 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid
• PubChem CID: 123806925
• Molecular Formula: C42H64N2O2S
• Molecular Weight: 661.05 g/mol
• Exact Mass: 660.47
• IUPAC Name: 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid
• SMILES: C=C(C)C1CCC2(NCCN3CCCCS3)CCC(C)C3(C)CCC4C(C)(C)C(c5ccc(C(=O)O)cc5)=CCC4(C)C3CCCC12
• InChI: InChI=1S/C42H64N2O2S/c1-29(2)33-18-24-42(43-25-27-44-26-8-9-28-47-44)23-17-30(3)40(6)22-20-36-39(4,5)34(31-13-15-32(16-14-31)38(45)46)19-21-41(36,7)37(40)12-10-11-35(33)42/h13-16,19,30,33,35-37,43H,1,8-12,17-18,20-28H2,2-7H3,(H,45,46)
• InChIKey: QFQLKSKZJSUEHD-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.05
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid?

The IUPAC name of 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid (CID 123806925) is 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid.

What is the SMILES notation for 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid?

The canonical SMILES for 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid is C=C(C)C1CCC2(NCCN3CCCCS3)CCC(C)C3(C)CCC4C(C)(C)C(c5ccc(C(=O)O)cc5)=CCC4(C)C3CCCC12.

What is the InChIKey of 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid?

The InChIKey is QFQLKSKZJSUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2O2S/c1-29(2)33-18-24-42(43-25-27-44-26-8-9-28-47-44)23-17-30(3)40(6)22-20-36-39(4,5)34(31-13-15-32(16-14-31)38(45)46)19-21-41(36,7)37(40)12-10-11-35(33)42/h13-16,19,30,33,35-37,43H,1,8-12,17-18,20-28H2,2-7H3,(H,45,46).

What are the key properties of 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid?

4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid has a molecular weight of 661.05 g/mol, XLogP of 10.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,2,14,18,18-pentamethyl-8-prop-1-en-2-yl-5-[2-(thiazinan-2-yl)ethylamino]-17-tetracyclo[11.8.0.05,9.014,19]henicos-16-enyl]benzoic acid is sourced from PubChem (CID 123806925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).