2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

C34H43ClFNO4 — CID 5054373

About 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-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-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 5054373) has the molecular formula C34H43ClFNO4 and a molecular weight of 584.17 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-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-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
• PubChem CID: 5054373
• Molecular Formula: C34H43ClFNO4
• Molecular Weight: 584.17 g/mol
• Exact Mass: 583.29
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-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)CN1CCOCC1
• InChI: InChI=1S/C34H43ClFNO4/c1-30-9-6-22(38)19-32(30)12-13-34(24(20-32)27(39)18-23-25(35)4-3-5-26(23)36)28(30)7-10-31(2)29(34)8-11-33(31,40)21-37-14-16-41-17-15-37/h3-5,12-13,20,22,28-29,38,40H,6-11,14-19,21H2,1-2H3
• InChIKey: BAZSKARFKFQVGR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.17
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(morpholin-4-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-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 5054373) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-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-(morpholin-4-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-(morpholin-4-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)CN1CCOCC1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The InChIKey is BAZSKARFKFQVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClFNO4/c1-30-9-6-22(38)19-32(30)12-13-34(24(20-32)27(39)18-23-25(35)4-3-5-26(23)36)28(30)7-10-31(2)29(34)8-11-33(31,40)21-37-14-16-41-17-15-37/h3-5,12-13,20,22,28-29,38,40H,6-11,14-19,21H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-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-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 584.17 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 5054373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).