(6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol

C33H45F7O3 — CID 90897997

About (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol

(6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol (PubChem CID 90897997) has the molecular formula C33H45F7O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol.

Molecular Properties

• Compound Name: (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol
• PubChem CID: 90897997
• Molecular Formula: C33H45F7O3
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.36
• IUPAC Name: (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol
• SMILES: [2H]C([2H])([2H])C(O)(CCC[C@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(=CC=C3C[C@@H](O)C[C@H](F)C3=C)CCC[C@@]21C)C([2H])([2H])[2H]
• InChI: InChI=1S/C33H45F7O3/c1-21-23(19-24(41)20-26(21)34)11-10-22-9-6-17-30(5)25(22)12-13-27(30)29(4,15-7-14-28(2,3)42)16-8-18-31(43,32(35,36)37)33(38,39)40/h10-11,24-27,41-43H,1,6-7,9,12-17,19-20H2,2-5H3/t24-,25?,26+,27-,29-,30+/m1/s1/i2D3,3D3
• InChIKey: SYQUGVCZELSRBK-SCOBQUBWSA-N
• XLogP: 8.30
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol?

The IUPAC name of (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol (CID 90897997) is (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol.

What is the SMILES notation for (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol?

The canonical SMILES for (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol is [2H]C([2H])([2H])C(O)(CCC[C@](C)(CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CCC2C(=CC=C3C[C@@H](O)C[C@H](F)C3=C)CCC[C@@]21C)C([2H])([2H])[2H].

What is the InChIKey of (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol?

The InChIKey is SYQUGVCZELSRBK-SCOBQUBWSA-N. The full InChI is InChI=1S/C33H45F7O3/c1-21-23(19-24(41)20-26(21)34)11-10-22-9-6-17-30(5)25(22)12-13-27(30)29(4,15-7-14-28(2,3)42)16-8-18-31(43,32(35,36)37)33(38,39)40/h10-11,24-27,41-43H,1,6-7,9,12-17,19-20H2,2-5H3/t24-,25?,26+,27-,29-,30+/m1/s1/i2D3,3D3.

What are the key properties of (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol?

(6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol has a molecular weight of 628.74 g/mol, XLogP of 8.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-11,11,11-trideuterio-1,1,1-trifluoro-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-yne-2,10-diol is sourced from PubChem (CID 90897997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).