[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C40H48ClF3N2O5 — CID 4674249

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 4674249) has the molecular formula C40H48ClF3N2O5 and a molecular weight of 729.28 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

• Compound Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• PubChem CID: 4674249
• Molecular Formula: C40H48ClF3N2O5
• Molecular Weight: 729.28 g/mol
• Exact Mass: 728.32
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(CCO)CC1
• InChI: InChI=1S/C40H48ClF3N2O5/c1-35-10-7-26(48)22-37(35)13-14-39(28(23-37)34(49)31-6-5-30(51-31)27-21-25(40(42,43)44)3-4-29(27)41)32(35)8-11-36(2)33(39)9-12-38(36,50)24-46-17-15-45(16-18-46)19-20-47/h3-6,13-14,21,23,26,32-33,47-48,50H,7-12,15-20,22,24H2,1-2H3
• InChIKey: VMZAHWMONRUPNY-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 97.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.28
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 4674249) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN1CCN(CCO)CC1.

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

The InChIKey is VMZAHWMONRUPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClF3N2O5/c1-35-10-7-26(48)22-37(35)13-14-39(28(23-37)34(49)31-6-5-30(51-31)27-21-25(40(42,43)44)3-4-29(27)41)32(35)8-11-36(2)33(39)9-12-38(36,50)24-46-17-15-45(16-18-46)19-20-47/h3-6,13-14,21,23,26,32-33,47-48,50H,7-12,15-20,22,24H2,1-2H3.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 729.28 g/mol, XLogP of 7.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 4674249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).