4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid

C40H47F5N2O7 — CID 89036207

About 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid

4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid (PubChem CID 89036207) has the molecular formula C40H47F5N2O7 and a molecular weight of 762.81 g/mol. Its IUPAC name is 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid
• PubChem CID: 89036207
• Molecular Formula: C40H47F5N2O7
• Molecular Weight: 762.81 g/mol
• Exact Mass: 762.33
• IUPAC Name: 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid
• SMILES: CC1(C)COC2(CCC3=C4C(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(CNC(=O)Nc3ccc(C(=O)O)cc3)cc2)OC1
• InChI: InChI=1S/C40H47F5N2O7/c1-34(2)21-53-37(54-22-34)16-13-30-31-27(12-15-36(30,51)20-37)29-14-17-38(52,39(41,42)40(43,44)45)35(29,3)18-28(31)24-6-4-23(5-7-24)19-46-33(50)47-26-10-8-25(9-11-26)32(48)49/h4-11,27-29,51-52H,12-22H2,1-3H3,(H,48,49)(H2,46,47,50)/t27?,28-,29?,35+,36?,38+/m1/s1
• InChIKey: BOAATAPIQRAFEE-PPULBGHRSA-N
• XLogP: 7.93
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.81
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid?

The IUPAC name of 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid (CID 89036207) is 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid.

What is the SMILES notation for 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid?

The canonical SMILES for 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid is CC1(C)COC2(CCC3=C4C(CCC3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(CNC(=O)Nc3ccc(C(=O)O)cc3)cc2)OC1.

What is the InChIKey of 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid?

The InChIKey is BOAATAPIQRAFEE-PPULBGHRSA-N. The full InChI is InChI=1S/C40H47F5N2O7/c1-34(2)21-53-37(54-22-34)16-13-30-31-27(12-15-36(30,51)20-37)29-14-17-38(52,39(41,42)40(43,44)45)35(29,3)18-28(31)24-6-4-23(5-7-24)19-46-33(50)47-26-10-8-25(9-11-26)32(48)49/h4-11,27-29,51-52H,12-22H2,1-3H3,(H,48,49)(H2,46,47,50)/t27?,28-,29?,35+,36?,38+/m1/s1.

What are the key properties of 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid?

4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid has a molecular weight of 762.81 g/mol, XLogP of 7.93, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(11'R,13'S,17'S)-5',17'-dihydroxy-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 89036207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).