(1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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

C43H56F6N2O7 — CID 126581189

About (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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 126581189) has the molecular formula C43H56F6N2O7 and a molecular weight of 826.92 g/mol. Its IUPAC name is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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: 126581189
• Molecular Formula: C43H56F6N2O7
• Molecular Weight: 826.92 g/mol
• Exact Mass: 826.40
• IUPAC Name: (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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(C(F)(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(C(F)(F)F)CC4)C(=O)O[C@@H]3[C@H]12
• InChI: InChI=1S/C43H56F6N2O7/c1-22-4-6-26-30(20-50-14-8-24(9-15-50)42(44,45)46)37(53)57-35(26)33-28(22)18-32(52)39(33)12-3-13-40(55)34-29(19-41(39,40)56)23(2)5-7-27-31(38(54)58-36(27)34)21-51-16-10-25(11-17-51)43(47,48)49/h24-31,33-36,55-56H,1-21H2/t26-,27-,28-,29-,30?,31?,33-,34-,35-,36-,39+,40-,41-/m0/s1
• InChIKey: QFESMTNWGKBBPA-LAQCGJNDSA-N
• XLogP: 6.02
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.92
LogP ≤ 5	6.02
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)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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 126581189) is (1'S,2'S,3aS,6'S,6aR,9R,9aR,9bS,10'R,12'S,17'S)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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(C(F)(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(C(F)(F)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,17'S)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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 QFESMTNWGKBBPA-LAQCGJNDSA-N. The full InChI is InChI=1S/C43H56F6N2O7/c1-22-4-6-26-30(20-50-14-8-24(9-15-50)42(44,45)46)37(53)57-35(26)33-28(22)18-32(52)39(33)12-3-13-40(55)34-29(19-41(39,40)56)23(2)5-7-27-31(38(54)58-36(27)34)21-51-16-10-25(11-17-51)43(47,48)49/h24-31,33-36,55-56H,1-21H2/t26-,27-,28-,29-,30?,31?,33-,34-,35-,36-,39+,40-,41-/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)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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 826.92 g/mol, XLogP of 6.02, 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)-12',17'-dihydroxy-6,9'-dimethylidene-3,5'-bis[[4-(trifluoromethyl)piperidin-1-yl]methyl]spiro[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 126581189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).