(1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione

C41H56F4N2O7 — CID 126581212

About (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione

(1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione (PubChem CID 126581212) has the molecular formula C41H56F4N2O7 and a molecular weight of 764.90 g/mol. Its IUPAC name is (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione.

Molecular Properties

• Compound Name: (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione
• PubChem CID: 126581212
• Molecular Formula: C41H56F4N2O7
• Molecular Weight: 764.90 g/mol
• Exact Mass: 764.40
• IUPAC Name: (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione
• SMILES: C=C1CC[C@H]2C(CN3CCC(F)(F)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CCC[C@]12C(O)C[C@H]1C(=C)CC[C@H]3C(CN4CCC(F)(F)CC4)C(=O)O[C@@H]3[C@H]12
• InChI: InChI=1S/C41H56F4N2O7/c1-22-4-6-24-28(20-46-14-10-37(42,43)11-15-46)35(49)53-33(24)31-26(22)18-30(48)39(31)8-3-9-40(51)32-27(19-41(39,40)52)23(2)5-7-25-29(36(50)54-34(25)32)21-47-16-12-38(44,45)13-17-47/h24-34,48,51-52H,1-21H2/t24-,25-,26-,27-,28?,29?,30?,31-,32-,33-,34-,39+,40-,41-/m0/s1
• InChIKey: WMEZQZWMFCPSOE-VSLKXBOSSA-N
• XLogP: 4.73
• TPSA: 119.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.90
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
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 (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione?

The IUPAC name of (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione (CID 126581212) is (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione.

What is the SMILES notation for (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione?

The canonical SMILES for (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione is C=C1CC[C@H]2C(CN3CCC(F)(F)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@]1(O)[C@]2(O)CCC[C@]12C(O)C[C@H]1C(=C)CC[C@H]3C(CN4CCC(F)(F)CC4)C(=O)O[C@@H]3[C@H]12.

What is the InChIKey of (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione?

The InChIKey is WMEZQZWMFCPSOE-VSLKXBOSSA-N. The full InChI is InChI=1S/C41H56F4N2O7/c1-22-4-6-24-28(20-46-14-10-37(42,43)11-15-46)35(49)53-33(24)31-26(22)18-30(48)39(31)8-3-9-40(51)32-27(19-41(39,40)52)23(2)5-7-25-29(36(50)54-34(25)32)21-47-16-12-38(44,45)13-17-47/h24-34,48,51-52H,1-21H2/t24-,25-,26-,27-,28?,29?,30?,31-,32-,33-,34-,39+,40-,41-/m0/s1.

What are the key properties of (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione?

(1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione has a molecular weight of 764.90 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3'aS,6S,6'aR,9'aR,9'bS,10R,12S,13S,17S)-3',5-bis[(4,4-difluoropiperidin-1-yl)methyl]-8',12,17-trihydroxy-6',9-dimethylidenespiro[3-oxatetracyclo[8.7.0.02,6.012,17]heptadecane-13,9'-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan]-2',4-dione is sourced from PubChem (CID 126581212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).