2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

C41H48ClF4NO6 — CID 3600802

About 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 3600802) has the molecular formula C41H48ClF4NO6 and a molecular weight of 762.28 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
• PubChem CID: 3600802
• Molecular Formula: C41H48ClF4NO6
• Molecular Weight: 762.28 g/mol
• Exact Mass: 761.31
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)CO
• InChI: InChI=1S/C41H48ClF4NO6/c1-36-13-10-26(49)19-38(36)16-17-40(30(20-38)33(51)18-29-31(42)4-3-5-32(29)43)34(36)11-14-37(2)35(40)12-15-39(37,52)24-47(22-27(50)23-48)21-25-6-8-28(9-7-25)53-41(44,45)46/h3-9,16-17,20,26-27,34-35,48-50,52H,10-15,18-19,21-24H2,1-2H3
• InChIKey: UCYCKSVIDUTAMQ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 110.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.28
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
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 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 3600802) is 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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)CN(Cc1ccc(OC(F)(F)F)cc1)CC(O)CO.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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 UCYCKSVIDUTAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClF4NO6/c1-36-13-10-26(49)19-38(36)16-17-40(30(20-38)33(51)18-29-31(42)4-3-5-32(29)43)34(36)11-14-37(2)35(40)12-15-39(37,52)24-47(22-27(50)23-48)21-25-6-8-28(9-7-25)53-41(44,45)46/h3-9,16-17,20,26-27,34-35,48-50,52H,10-15,18-19,21-24H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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 762.28 g/mol, XLogP of 6.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[5-[[2,3-dihydroxypropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-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 3600802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).