[(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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

C42H64F2N2O4 — CID 145155456

About [(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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 145155456) has the molecular formula C42H64F2N2O4 and a molecular weight of 698.98 g/mol. Its IUPAC name is [(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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: 145155456
• Molecular Formula: C42H64F2N2O4
• Molecular Weight: 698.98 g/mol
• Exact Mass: 698.48
• IUPAC Name: [(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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(CC[C@]3(C)C2CCC2C4=C(C(C)C)C(=O)C[C@]4(C(=O)N4CCC[C@H]4CN4CCC(F)(F)CC4)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C42H64F2N2O4/c1-26(2)34-30(48)24-41(36(49)46-21-9-10-28(46)25-45-22-19-42(43,44)20-23-45)18-17-39(7)29(35(34)41)11-12-32-38(6)15-14-33(50-27(3)47)37(4,5)31(38)13-16-40(32,39)8/h26,28-29,31-33H,9-25H2,1-8H3/t28-,29?,31?,32?,33-,38-,39+,40+,41+/m0/s1
• InChIKey: ORWMMBGLONFOEV-UNGGXGEESA-N
• XLogP: 8.62
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.98
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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 145155456) is [(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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(CC[C@]3(C)C2CCC2C4=C(C(C)C)C(=O)C[C@]4(C(=O)N4CCC[C@H]4CN4CCC(F)(F)CC4)CC[C@]23C)C1(C)C.

What is the InChIKey of [(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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 ORWMMBGLONFOEV-UNGGXGEESA-N. The full InChI is InChI=1S/C42H64F2N2O4/c1-26(2)34-30(48)24-41(36(49)46-21-9-10-28(46)25-45-22-19-42(43,44)20-23-45)18-17-39(7)29(35(34)41)11-12-32-38(6)15-14-33(50-27(3)47)37(4,5)31(38)13-16-40(32,39)8/h26,28-29,31-33H,9-25H2,1-8H3/t28-,29?,31?,32?,33-,38-,39+,40+,41+/m0/s1.

What are the key properties of [(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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 698.98 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5aR,5bR,9S,11aR)-3a-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolidine-1-carbonyl]-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 145155456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).