[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C52H54ClF6NO7 — CID 3593030

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 3593030) has the molecular formula C52H54ClF6NO7 and a molecular weight of 954.44 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• PubChem CID: 3593030
• Molecular Formula: C52H54ClF6NO7
• Molecular Weight: 954.44 g/mol
• Exact Mass: 953.35
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)COCc1ccccc1
• InChI: InChI=1S/C52H54ClF6NO7/c1-46-19-16-35(61)25-48(46)22-23-50(39(26-48)45(63)42-15-14-41(66-42)38-24-34(51(54,55)56)10-13-40(38)53)43(46)17-20-47(2)44(50)18-21-49(47,64)31-60(27-32-8-11-37(12-9-32)67-52(57,58)59)28-36(62)30-65-29-33-6-4-3-5-7-33/h3-15,22-24,26,35-36,43-44,61-62,64H,16-21,25,27-31H2,1-2H3
• InChIKey: VFJHURRIDQQBAI-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.44
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 3593030) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)COCc1ccccc1.

What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The InChIKey is VFJHURRIDQQBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54ClF6NO7/c1-46-19-16-35(61)25-48(46)22-23-50(39(26-48)45(63)42-15-14-41(66-42)38-24-34(51(54,55)56)10-13-40(38)53)43(46)17-20-47(2)44(50)18-21-49(47,64)31-60(27-32-8-11-37(12-9-32)67-52(57,58)59)28-36(62)30-65-29-33-6-4-3-5-7-33/h3-15,22-24,26,35-36,43-44,61-62,64H,16-21,25,27-31H2,1-2H3.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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 954.44 g/mol, XLogP of 11.37, 14 rotatable bonds, 3 hydrogen bond donors, and 8 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-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]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 3593030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).