(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C46H43ClF3NO5 — CID 6852326

About (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 6852326) has the molecular formula C46H43ClF3NO5 and a molecular weight of 782.30 g/mol. Its IUPAC name is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• PubChem CID: 6852326
• Molecular Formula: C46H43ClF3NO5
• Molecular Weight: 782.30 g/mol
• Exact Mass: 781.28
• IUPAC Name: (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• SMILES: C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CN(Cc2cccc3ccccc23)C(=O)O1
• InChI: InChI=1S/C46H43ClF3NO5/c1-41-17-14-30(52)23-43(41)20-21-45(33(24-43)39(53)36-13-12-35(55-36)32-22-29(46(48,49)50)10-11-34(32)47)37(41)15-18-42(2)38(45)16-19-44(42)26-51(40(54)56-44)25-28-8-5-7-27-6-3-4-9-31(27)28/h3-13,20-22,24,30,37-38,52H,14-19,23,25-26H2,1-2H3/t30-,37+,38+,41+,42-,43-,44+,45+/m0/s1
• InChIKey: RGXCAXHYNGJDPB-MAKVQHHQSA-N
• XLogP: 11.21
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.30
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The IUPAC name of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 6852326) is (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one.

What is the SMILES notation for (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The canonical SMILES for (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6cc(C(F)(F)F)ccc6Cl)o4)C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CN(Cc2cccc3ccccc23)C(=O)O1.

What is the InChIKey of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

The InChIKey is RGXCAXHYNGJDPB-MAKVQHHQSA-N. The full InChI is InChI=1S/C46H43ClF3NO5/c1-41-17-14-30(52)23-43(41)20-21-45(33(24-43)39(53)36-13-12-35(55-36)32-22-29(46(48,49)50)10-11-34(32)47)37(41)15-18-42(2)38(45)16-19-44(42)26-51(40(54)56-44)25-28-8-5-7-27-6-3-4-9-31(27)28/h3-13,20-22,24,30,37-38,52H,14-19,23,25-26H2,1-2H3/t30-,37+,38+,41+,42-,43-,44+,45+/m0/s1.

What are the key properties of (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one has a molecular weight of 782.30 g/mol, XLogP of 11.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-13'-hydroxy-6',10'-dimethyl-3-(naphthalen-1-ylmethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one is sourced from PubChem (CID 6852326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).