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

C40H48ClFN2O4 — CID 5202986

About 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-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-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 5202986) has the molecular formula C40H48ClFN2O4 and a molecular weight of 675.29 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-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-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
• PubChem CID: 5202986
• Molecular Formula: C40H48ClFN2O4
• Molecular Weight: 675.29 g/mol
• Exact Mass: 674.33
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-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)CN1CCN(c2ccccc2O)CC1
• InChI: InChI=1S/C40H48ClFN2O4/c1-36-13-10-26(45)23-38(36)16-17-40(28(24-38)33(47)22-27-29(41)6-5-7-30(27)42)34(36)11-14-37(2)35(40)12-15-39(37,48)25-43-18-20-44(21-19-43)31-8-3-4-9-32(31)46/h3-9,16-17,24,26,34-35,45-46,48H,10-15,18-23,25H2,1-2H3
• InChIKey: ASCQMEINKXJGSZ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 84.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.29
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-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-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 5202986) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-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-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-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-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-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)CN1CCN(c2ccccc2O)CC1.

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

The InChIKey is ASCQMEINKXJGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClFN2O4/c1-36-13-10-26(45)23-38(36)16-17-40(28(24-38)33(47)22-27-29(41)6-5-7-30(27)42)34(36)11-14-37(2)35(40)12-15-39(37,48)25-43-18-20-44(21-19-43)31-8-3-4-9-32(31)46/h3-9,16-17,24,26,34-35,45-46,48H,10-15,18-23,25H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-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-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 675.29 g/mol, XLogP of 6.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 5202986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).