(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

C38H38F5NO5 — CID 11972988

About (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one

(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (PubChem CID 11972988) has the molecular formula C38H38F5NO5 and a molecular weight of 683.71 g/mol. Its IUPAC name is (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]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'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
• PubChem CID: 11972988
• Molecular Formula: C38H38F5NO5
• Molecular Weight: 683.71 g/mol
• Exact Mass: 683.27
• IUPAC Name: (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]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(F)c(F)c4)C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1
• InChI: InChI=1S/C38H38F5NO5/c1-33-12-9-24(45)18-35(33)15-16-37(26(19-35)31(46)23-5-8-27(39)28(40)17-23)29(33)10-13-34(2)30(37)11-14-36(34)21-44(32(47)49-36)20-22-3-6-25(7-4-22)48-38(41,42)43/h3-8,15-17,19,24,29-30,45H,9-14,18,20-21H2,1-2H3/t24-,29+,30+,33+,34-,35-,36+,37-/m0/s1
• InChIKey: LAHAHROTGITXGL-DTTXZRDCSA-N
• XLogP: 8.30
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.71
LogP ≤ 5	8.30
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'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]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'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one (CID 11972988) is (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]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'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]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'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]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(F)c(F)c4)C[C@@H](O)CC[C@]35C)[C@@H]1CC[C@@]21CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)O1.

What is the InChIKey of (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]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 LAHAHROTGITXGL-DTTXZRDCSA-N. The full InChI is InChI=1S/C38H38F5NO5/c1-33-12-9-24(45)18-35(33)15-16-37(26(19-35)31(46)23-5-8-27(39)28(40)17-23)29(33)10-13-34(2)30(37)11-14-36(34)21-44(32(47)49-36)20-22-3-6-25(7-4-22)48-38(41,42)43/h3-8,15-17,19,24,29-30,45H,9-14,18,20-21H2,1-2H3/t24-,29+,30+,33+,34-,35-,36+,37-/m0/s1.

What are the key properties of (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one?

(1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]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 683.71 g/mol, XLogP of 8.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,5S,6'S,9'R,10'R,13'S,15'R)-17'-(3,4-difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]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 11972988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).