2-[4-(2-chloro-6-fluorobenzoyl)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

C43H60ClFN2O4 — CID 71558197

About 2-[4-(2-chloro-6-fluorobenzoyl)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-(2-chloro-6-fluorobenzoyl)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 71558197) has the molecular formula C43H60ClFN2O4 and a molecular weight of 723.41 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorobenzoyl)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-(2-chloro-6-fluorobenzoyl)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: 71558197
• Molecular Formula: C43H60ClFN2O4
• Molecular Weight: 723.41 g/mol
• Exact Mass: 722.42
• IUPAC Name: 2-[4-(2-chloro-6-fluorobenzoyl)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)c4c(F)cccc4Cl)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/C43H60ClFN2O4/c1-27(2)28-13-18-43(38(50)51-26-25-46-21-23-47(24-22-46)37(49)35-30(44)9-8-10-31(35)45)20-19-41(6)29(36(28)43)11-12-33-40(5)16-15-34(48)39(3,4)32(40)14-17-42(33,41)7/h8-10,28-29,32-33,36H,1,11-26H2,2-7H3/t28-,29+,32-,33+,36+,40-,41+,42+,43-/m0/s1
• InChIKey: YANWTRAJYIHNGE-ANEQYFDYSA-N
• XLogP: 9.01
• 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	723.41
LogP ≤ 5	9.01
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-(2-chloro-6-fluorobenzoyl)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-(2-chloro-6-fluorobenzoyl)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 71558197) is 2-[4-(2-chloro-6-fluorobenzoyl)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-(2-chloro-6-fluorobenzoyl)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-(2-chloro-6-fluorobenzoyl)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)c4c(F)cccc4Cl)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-(2-chloro-6-fluorobenzoyl)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 YANWTRAJYIHNGE-ANEQYFDYSA-N. The full InChI is InChI=1S/C43H60ClFN2O4/c1-27(2)28-13-18-43(38(50)51-26-25-46-21-23-47(24-22-46)37(49)35-30(44)9-8-10-31(35)45)20-19-41(6)29(36(28)43)11-12-33-40(5)16-15-34(48)39(3,4)32(40)14-17-42(33,41)7/h8-10,28-29,32-33,36H,1,11-26H2,2-7H3/t28-,29+,32-,33+,36+,40-,41+,42+,43-/m0/s1.

What are the key properties of 2-[4-(2-chloro-6-fluorobenzoyl)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-(2-chloro-6-fluorobenzoyl)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 723.41 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chloro-6-fluorobenzoyl)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 71558197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).