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

C38H52FNO4 — CID 123467332

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

[(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (PubChem CID 123467332) has the molecular formula C38H52FNO4 and a molecular weight of 605.84 g/mol. Its IUPAC name is [(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

• Compound Name: [(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
• PubChem CID: 123467332
• Molecular Formula: C38H52FNO4
• Molecular Weight: 605.84 g/mol
• Exact Mass: 605.39
• IUPAC Name: [(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2=C4C(C(C)C)C(=O)C[C@]4(C(=O)Nc4ccc(F)cc4)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C38H52FNO4/c1-22(2)31-27(42)21-38(33(43)40-25-11-9-24(39)10-12-25)20-19-36(7)26(32(31)38)13-14-29-35(6)17-16-30(44-23(3)41)34(4,5)28(35)15-18-37(29,36)8/h9-12,22,28-31H,13-21H2,1-8H3,(H,40,43)/t28?,29?,30-,31?,35-,36+,37+,38+/m0/s1
• InChIKey: YPZPNSISFWYYPZ-FLPZGFHZSA-N
• XLogP: 8.68
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.84
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate (CID 123467332) is [(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate.

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

The canonical SMILES for [(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2=C4C(C(C)C)C(=O)C[C@]4(C(=O)Nc4ccc(F)cc4)CC[C@]23C)C1(C)C.

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

The InChIKey is YPZPNSISFWYYPZ-FLPZGFHZSA-N. The full InChI is InChI=1S/C38H52FNO4/c1-22(2)31-27(42)21-38(33(43)40-25-11-9-24(39)10-12-25)20-19-36(7)26(32(31)38)13-14-29-35(6)17-16-30(44-23(3)41)34(4,5)28(35)15-18-37(29,36)8/h9-12,22,28-31H,13-21H2,1-8H3,(H,40,43)/t28?,29?,30-,31?,35-,36+,37+,38+/m0/s1.

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

[(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 605.84 g/mol, XLogP of 8.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aS,5bR,9S,11aR)-3a-[(4-fluorophenyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 123467332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).