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

C38H50F3NO6 — CID 3367616

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

[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 3367616) has the molecular formula C38H50F3NO6 and a molecular weight of 673.81 g/mol. Its IUPAC name is [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
• PubChem CID: 3367616
• Molecular Formula: C38H50F3NO6
• Molecular Weight: 673.81 g/mol
• Exact Mass: 673.36
• IUPAC Name: [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC1CCCO1
• InChI: InChI=1S/C38H50F3NO6/c1-33-11-8-26(44)18-35(33)14-15-37(29(19-35)32(46)24-5-3-6-25(17-24)38(39,40)41)30(33)9-12-34(2)31(37)10-13-36(34,47)23-42(20-27(45)22-43)21-28-7-4-16-48-28/h3,5-6,14-15,17,19,26-28,30-31,43-45,47H,4,7-13,16,18,20-23H2,1-2H3
• InChIKey: JQDNUIRNNAYIPK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 110.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.81
LogP ≤ 5	5.31
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-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone (CID 3367616) is [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC(O)CO)CC1CCCO1.

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

The InChIKey is JQDNUIRNNAYIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F3NO6/c1-33-11-8-26(44)18-35(33)14-15-37(29(19-35)32(46)24-5-3-6-25(17-24)38(39,40)41)30(33)9-12-34(2)31(37)10-13-36(34,47)23-42(20-27(45)22-43)21-28-7-4-16-48-28/h3,5-6,14-15,17,19,26-28,30-31,43-45,47H,4,7-13,16,18,20-23H2,1-2H3.

What are the key properties of [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone?

[5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 673.81 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2,3-dihydroxypropyl(oxolan-2-ylmethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 3367616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).