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

C47H55ClF3NO6 — CID 3590986

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]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)-propylamino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 3590986) has the molecular formula C47H55ClF3NO6 and a molecular weight of 822.40 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]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)-propylamino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• PubChem CID: 3590986
• Molecular Formula: C47H55ClF3NO6
• Molecular Weight: 822.40 g/mol
• Exact Mass: 821.37
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• SMILES: CCCN(CC(O)COCc1ccccc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CCC5(C)C4CCC21C
• InChI: InChI=1S/C47H55ClF3NO6/c1-4-22-52(26-33(54)28-57-27-30-8-6-5-7-9-30)29-45(56)19-16-40-43(45,3)18-15-39-42(2)17-14-32(53)24-44(42)20-21-46(39,40)35(25-44)41(55)38-13-12-37(58-38)34-23-31(47(49,50)51)10-11-36(34)48/h5-13,20-21,23,25,32-33,39-40,53-54,56H,4,14-19,22,24,26-29H2,1-3H3
• InChIKey: KXAOIVWORZHTSA-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.40
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
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]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]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)-propylamino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 3590986) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]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)-propylamino]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)-propylamino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CCCN(CC(O)COCc1ccccc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CCC5(C)C4CCC21C.

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

The InChIKey is KXAOIVWORZHTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClF3NO6/c1-4-22-52(26-33(54)28-57-27-30-8-6-5-7-9-30)29-45(56)19-16-40-43(45,3)18-15-39-42(2)17-14-32(53)24-44(42)20-21-46(39,40)35(25-44)41(55)38-13-12-37(58-38)34-23-31(47(49,50)51)10-11-36(34)48/h5-13,20-21,23,25,32-33,39-40,53-54,56H,4,14-19,22,24,26-29H2,1-3H3.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]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)-propylamino]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 822.40 g/mol, XLogP of 9.68, 13 rotatable bonds, 3 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]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-propylamino]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 3590986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).