(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione

C42H58F4N2O7 — CID 126581253

About (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione

(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione (PubChem CID 126581253) has the molecular formula C42H58F4N2O7 and a molecular weight of 778.92 g/mol. Its IUPAC name is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione.

Molecular Properties

• Compound Name: (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione
• PubChem CID: 126581253
• Molecular Formula: C42H58F4N2O7
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.42
• IUPAC Name: (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione
• SMILES: C=C1CC[C@H]2C(CN3CCC(F)(F)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@]21CCC[C@]2(O)[C@@H]3[C@H]4OC(=O)C(CN5CCC(F)(F)CC5)[C@@H]4CCC(C)(C)[C@@H]3C[C@@]21O
• InChI: InChI=1S/C42H58F4N2O7/c1-23-5-6-24-27(21-47-15-11-38(43,44)12-16-47)35(50)54-33(24)31-26(23)19-30(49)40(31)8-4-9-41(52)32-29(20-42(40,41)53)37(2,3)10-7-25-28(36(51)55-34(25)32)22-48-17-13-39(45,46)14-18-48/h24-29,31-34,52-53H,1,4-22H2,2-3H3/t24-,25-,26-,27?,28?,29+,31-,32-,33-,34-,40+,41-,42-/m0/s1
• InChIKey: NMGHOOYWGKCGIM-PCOAKJQGSA-N
• XLogP: 5.41
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	5.41
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,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione?

The IUPAC name of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione (CID 126581253) is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-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,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione?

The canonical SMILES for (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione is C=C1CC[C@H]2C(CN3CCC(F)(F)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@]21CCC[C@]2(O)[C@@H]3[C@H]4OC(=O)C(CN5CCC(F)(F)CC5)[C@@H]4CCC(C)(C)[C@@H]3C[C@@]21O.

What is the InChIKey of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione?

The InChIKey is NMGHOOYWGKCGIM-PCOAKJQGSA-N. The full InChI is InChI=1S/C42H58F4N2O7/c1-23-5-6-24-27(21-47-15-11-38(43,44)12-16-47)35(50)54-33(24)31-26(23)19-30(49)40(31)8-4-9-41(52)32-29(20-42(40,41)53)37(2,3)10-7-25-28(36(51)55-34(25)32)22-48-17-13-39(45,46)14-18-48/h24-29,31-34,52-53H,1,4-22H2,2-3H3/t24-,25-,26-,27?,28?,29+,31-,32-,33-,34-,40+,41-,42-/m0/s1.

What are the key properties of (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione?

(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione has a molecular weight of 778.92 g/mol, XLogP of 5.41, 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,17'S)-3,5'-bis[(4,4-difluoropiperidin-1-yl)methyl]-12',17'-dihydroxy-9',9'-dimethyl-6-methylidenespiro[3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-9,13'-3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane]-2,4',8-trione is sourced from PubChem (CID 126581253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).