[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate

C40H53FN2O3 — CID 134255206

About [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate (PubChem CID 134255206) has the molecular formula C40H53FN2O3 and a molecular weight of 628.87 g/mol. Its IUPAC name is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

• Compound Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
• PubChem CID: 134255206
• Molecular Formula: C40H53FN2O3
• Molecular Weight: 628.87 g/mol
• Exact Mass: 628.40
• IUPAC Name: [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(c5ncc(-c6ccc(F)cc6)[nH]5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C40H53FN2O3/c1-23(2)33-29(45)21-40(35-42-22-28(43-35)25-9-11-26(41)12-10-25)20-19-38(7)27(34(33)40)13-14-31-37(6)17-16-32(46-24(3)44)36(4,5)30(37)15-18-39(31,38)8/h9-12,22-23,27,30-32H,13-21H2,1-8H3,(H,42,43)/t27-,30+,31-,32+,37+,38-,39-,40-/m1/s1
• InChIKey: JXYGOAZXKDAOEF-ZWRZCKLTSA-N
• XLogP: 9.38
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.87
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate?

The IUPAC name of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate (CID 134255206) is [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate.

What is the SMILES notation for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate?

The canonical SMILES for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5(c5ncc(-c6ccc(F)cc6)[nH]5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate?

The InChIKey is JXYGOAZXKDAOEF-ZWRZCKLTSA-N. The full InChI is InChI=1S/C40H53FN2O3/c1-23(2)33-29(45)21-40(35-42-22-28(43-35)25-9-11-26(41)12-10-25)20-19-38(7)27(34(33)40)13-14-31-37(6)17-16-32(46-24(3)44)36(4,5)30(37)15-18-39(31,38)8/h9-12,22-23,27,30-32H,13-21H2,1-8H3,(H,42,43)/t27-,30+,31-,32+,37+,38-,39-,40-/m1/s1.

What are the key properties of [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate?

[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 628.87 g/mol, XLogP of 9.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 134255206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).