2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

C43H60F2N2O4 — CID 71558350

About 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 71558350) has the molecular formula C43H60F2N2O4 and a molecular weight of 706.96 g/mol. Its IUPAC name is 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 71558350
• Molecular Formula: C43H60F2N2O4
• Molecular Weight: 706.96 g/mol
• Exact Mass: 706.45
• IUPAC Name: 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCN(C(=O)c4ccc(F)c(F)c4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H60F2N2O4/c1-27(2)29-12-17-43(38(50)51-25-24-46-20-22-47(23-21-46)37(49)28-8-10-31(44)32(45)26-28)19-18-41(6)30(36(29)43)9-11-34-40(5)15-14-35(48)39(3,4)33(40)13-16-42(34,41)7/h8,10,26,29-30,33-34,36H,1,9,11-25H2,2-7H3/t29-,30+,33-,34+,36+,40-,41+,42+,43-/m0/s1
• InChIKey: QFOQRYVAEUDAOT-YLKZTIDBSA-N
• XLogP: 8.49
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.96
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (CID 71558350) is 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OCCN3CCN(C(=O)c4ccc(F)c(F)c4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is QFOQRYVAEUDAOT-YLKZTIDBSA-N. The full InChI is InChI=1S/C43H60F2N2O4/c1-27(2)29-12-17-43(38(50)51-25-24-46-20-22-47(23-21-46)37(49)28-8-10-31(44)32(45)26-28)19-18-41(6)30(36(29)43)9-11-34-40(5)15-14-35(48)39(3,4)33(40)13-16-42(34,41)7/h8,10,26,29-30,33-34,36H,1,9,11-25H2,2-7H3/t29-,30+,33-,34+,36+,40-,41+,42+,43-/m0/s1.

What are the key properties of 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 706.96 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 71558350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).