2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

C35H45ClFNO3 — CID 4096128

About 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 4096128) has the molecular formula C35H45ClFNO3 and a molecular weight of 582.20 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
• PubChem CID: 4096128
• Molecular Formula: C35H45ClFNO3
• Molecular Weight: 582.20 g/mol
• Exact Mass: 581.31
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCCCC1
• InChI: InChI=1S/C35H45ClFNO3/c1-31-12-9-23(39)20-33(31)15-16-35(25(21-33)28(40)19-24-26(36)7-6-8-27(24)37)29(31)10-13-32(2)30(35)11-14-34(32,41)22-38-17-4-3-5-18-38/h6-8,15-16,21,23,29-30,39,41H,3-5,9-14,17-20,22H2,1-2H3
• InChIKey: MDOGSIHFENZWDP-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.20
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 4096128) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCCCC1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The InChIKey is MDOGSIHFENZWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClFNO3/c1-31-12-9-23(39)20-33(31)15-16-35(25(21-33)28(40)19-24-26(36)7-6-8-27(24)37)29(31)10-13-32(2)30(35)11-14-34(32,41)22-38-17-4-3-5-18-38/h6-8,15-16,21,23,29-30,39,41H,3-5,9-14,17-20,22H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 582.20 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 4096128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).