[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone

C45H52F3NO7 — CID 3591472

About [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone

[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone (PubChem CID 3591472) has the molecular formula C45H52F3NO7 and a molecular weight of 775.91 g/mol. Its IUPAC name is [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone
• PubChem CID: 3591472
• Molecular Formula: C45H52F3NO7
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.37
• IUPAC Name: [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2ccco2)CC(O)CC1
• InChI: InChI=1S/C45H52F3NO7/c1-31-8-6-21-43(2)40(38-19-15-34(24-35(50)16-12-31)25-39(38)42(52)41-11-7-23-55-41)20-22-44(43,53)30-49(26-32-13-17-37(18-14-32)56-45(46,47)48)27-36(51)29-54-28-33-9-4-3-5-10-33/h3-5,7-11,13-15,17-19,23,25,35-36,40,50-51,53H,6,12,16,20-22,24,26-30H2,1-2H3
• InChIKey: TXOJMGSWWILMLB-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	8.53
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 [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone?

The IUPAC name of [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone (CID 3591472) is [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone.

What is the SMILES notation for [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone?

The canonical SMILES for [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2ccco2)CC(O)CC1.

What is the InChIKey of [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone?

The InChIKey is TXOJMGSWWILMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F3NO7/c1-31-8-6-21-43(2)40(38-19-15-34(24-35(50)16-12-31)25-39(38)42(52)41-11-7-23-55-41)20-22-44(43,53)30-49(26-32-13-17-37(18-14-32)56-45(46,47)48)27-36(51)29-54-28-33-9-4-3-5-10-33/h3-5,7-11,13-15,17-19,23,25,35-36,40,50-51,53H,6,12,16,20-22,24,26-30H2,1-2H3.

What are the key properties of [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone?

[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone has a molecular weight of 775.91 g/mol, XLogP of 8.53, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-(furan-2-yl)methanone is sourced from PubChem (CID 3591472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).