[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C48H51ClF3NO6 — CID 3353009

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 3353009) has the molecular formula C48H51ClF3NO6 and a molecular weight of 830.38 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• PubChem CID: 3353009
• Molecular Formula: C48H51ClF3NO6
• Molecular Weight: 830.38 g/mol
• Exact Mass: 829.34
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-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(Cc1cccc2ccccc12)CC(O)CO
• InChI: InChI=1S/C48H51ClF3NO6/c1-43-17-14-32(55)23-45(43)20-21-47(36(24-45)42(57)39-13-12-38(59-39)35-22-31(48(50,51)52)10-11-37(35)49)40(43)15-18-44(2)41(47)16-19-46(44,58)28-53(26-33(56)27-54)25-30-8-5-7-29-6-3-4-9-34(29)30/h3-13,20-22,24,32-33,40-41,54-56,58H,14-19,23,25-28H2,1-2H3
• InChIKey: UNWPZHDRACSKSR-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 114.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.38
LogP ≤ 5	9.40
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 [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 3353009) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-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(Cc1cccc2ccccc12)CC(O)CO.

What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The InChIKey is UNWPZHDRACSKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51ClF3NO6/c1-43-17-14-32(55)23-45(43)20-21-47(36(24-45)42(57)39-13-12-38(59-39)35-22-31(48(50,51)52)10-11-37(35)49)40(43)15-18-44(2)41(47)16-19-46(44,58)28-53(26-33(56)27-54)25-30-8-5-7-29-6-3-4-9-34(29)30/h3-13,20-22,24,32-33,40-41,54-56,58H,14-19,23,25-28H2,1-2H3.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-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-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 830.38 g/mol, XLogP of 9.40, 10 rotatable bonds, 4 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-[[2,3-dihydroxypropyl(naphthalen-1-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 3353009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).