4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C50H78FN3O4 — CID 166719702

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 166719702) has the molecular formula C50H78FN3O4 and a molecular weight of 804.19 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 166719702
• Molecular Formula: C50H78FN3O4
• Molecular Weight: 804.19 g/mol
• Exact Mass: 803.60
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)C1CC[C@]2(CCNCCN3CCN(Cc4ccc(F)cc4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C50H78FN3O4/c1-34(2)37-16-21-50(24-25-52-26-27-53-28-30-54(31-29-53)33-35-10-12-36(51)13-11-35)23-22-48(8)38(43(37)50)14-15-40-47(7)19-18-41(58-42(55)32-45(3,4)44(56)57)46(5,6)39(47)17-20-49(40,48)9/h10-13,37-41,43,52H,1,14-33H2,2-9H3,(H,56,57)/t37?,38-,39+,40-,41+,43-,47+,48-,49-,50-/m1/s1
• InChIKey: IXIRHPDHDCCGHP-XENNCFGBSA-N
• XLogP: 9.99
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.19
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 166719702) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)C1CC[C@]2(CCNCCN3CCN(Cc4ccc(F)cc4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is IXIRHPDHDCCGHP-XENNCFGBSA-N. The full InChI is InChI=1S/C50H78FN3O4/c1-34(2)37-16-21-50(24-25-52-26-27-53-28-30-54(31-29-53)33-35-10-12-36(51)13-11-35)23-22-48(8)38(43(37)50)14-15-40-47(7)19-18-41(58-42(55)32-45(3,4)44(56)57)46(5,6)39(47)17-20-49(40,48)9/h10-13,37-41,43,52H,1,14-33H2,2-9H3,(H,56,57)/t37?,38-,39+,40-,41+,43-,47+,48-,49-,50-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 804.19 g/mol, XLogP of 9.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 166719702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).