2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

C38H43ClFNO3 — CID 4056999

About 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 4056999) has the molecular formula C38H43ClFNO3 and a molecular weight of 616.22 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-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-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
• PubChem CID: 4056999
• Molecular Formula: C38H43ClFNO3
• Molecular Weight: 616.22 g/mol
• Exact Mass: 615.29
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-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)CN1Cc2ccccc2C1
• InChI: InChI=1S/C38H43ClFNO3/c1-34-13-10-26(42)19-36(34)16-17-38(28(20-36)31(43)18-27-29(39)8-5-9-30(27)40)32(34)11-14-35(2)33(38)12-15-37(35,44)23-41-21-24-6-3-4-7-25(24)22-41/h3-9,16-17,20,26,32-33,42,44H,10-15,18-19,21-23H2,1-2H3
• InChIKey: MUDOXNZRNKIUNP-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.22
LogP ≤ 5	7.20
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-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-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-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 4056999) is 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-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-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-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-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-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)CN1Cc2ccccc2C1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The InChIKey is MUDOXNZRNKIUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClFNO3/c1-34-13-10-26(42)19-36(34)16-17-38(28(20-36)31(43)18-27-29(39)8-5-9-30(27)40)32(34)11-14-35(2)33(38)12-15-37(35,44)23-41-21-24-6-3-4-7-25(24)22-41/h3-9,16-17,20,26,32-33,42,44H,10-15,18-19,21-23H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

2-(2-chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 616.22 g/mol, XLogP of 7.20, 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-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 4056999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).