(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione

C40H54F2N2O7 — CID 126576954

About (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione

(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione (PubChem CID 126576954) has the molecular formula C40H54F2N2O7 and a molecular weight of 712.87 g/mol. Its IUPAC name is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione.

Molecular Properties

• Compound Name: (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
• PubChem CID: 126576954
• Molecular Formula: C40H54F2N2O7
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.39
• IUPAC Name: (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione
• SMILES: C=C1CC[C@H]2C(CN3CCC(F)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN4CCC(F)CC4)C(=O)O[C@@H]3[C@H]12
• InChI: InChI=1S/C40H54F2N2O7/c1-21-3-5-25-29(19-43-13-7-23(41)8-14-43)36(46)50-34(25)32-27(21)17-31(45)38(32)11-12-39(48)33-28(18-40(38,39)49)22(2)4-6-26-30(37(47)51-35(26)33)20-44-15-9-24(42)10-16-44/h23-30,32-35,48-49H,1-20H2/t25-,26-,27-,28-,29?,30?,32-,33-,34-,35-,38+,39-,40-/m0/s1
• InChIKey: DGZQIXMFIICNQX-GRESXXLFSA-N
• XLogP: 3.95
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?

The IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione (CID 126576954) is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione.

What is the SMILES notation for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?

The canonical SMILES for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione is C=C1CC[C@H]2C(CN3CCC(F)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CC[C@]12C(=O)C[C@H]1C(=C)CC[C@H]3C(CN4CCC(F)CC4)C(=O)O[C@@H]3[C@H]12.

What is the InChIKey of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?

The InChIKey is DGZQIXMFIICNQX-GRESXXLFSA-N. The full InChI is InChI=1S/C40H54F2N2O7/c1-21-3-5-25-29(19-43-13-7-23(41)8-14-43)36(46)50-34(25)32-27(21)17-31(45)38(32)11-12-39(48)33-28(18-40(38,39)49)22(2)4-6-26-30(37(47)51-35(26)33)20-44-15-9-24(42)10-16-44/h23-30,32-35,48-49H,1-20H2/t25-,26-,27-,28-,29?,30?,32-,33-,34-,35-,38+,39-,40-/m0/s1.

What are the key properties of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione?

(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione has a molecular weight of 712.87 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,16'S)-3,5'-bis[(4-fluoropiperidin-1-yl)methyl]-12',16'-dihydroxy-6,9'-dimethylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.6.0.02,6.012,16]hexadecane]-2,4',8-trione is sourced from PubChem (CID 126576954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).