[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate

C46H56F6O4 — CID 122190488

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate (PubChem CID 122190488) has the molecular formula C46H56F6O4 and a molecular weight of 786.94 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate
• PubChem CID: 122190488
• Molecular Formula: C46H56F6O4
• Molecular Weight: 786.94 g/mol
• Exact Mass: 786.41
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate
• SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(F)(F)F)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(F)(F)F)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C46H56F6O4/c1-27(2)28-18-23-44(26-55-38(53)29-12-8-10-14-31(29)45(47,48)49)25-24-42(6)33(37(28)44)16-17-35-41(5)21-20-36(40(3,4)34(41)19-22-43(35,42)7)56-39(54)30-13-9-11-15-32(30)46(50,51)52/h8-15,28,33-37H,1,16-26H2,2-7H3/t28-,33+,34-,35+,36-,37+,41-,42+,43+,44+/m0/s1
• InChIKey: BZBLSCMRAYPVMG-AUJYMBHPSA-N
• XLogP: 12.76
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.94
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
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 [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate (CID 122190488) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate is C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(F)(F)F)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(F)(F)F)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate?

The InChIKey is BZBLSCMRAYPVMG-AUJYMBHPSA-N. The full InChI is InChI=1S/C46H56F6O4/c1-27(2)28-18-23-44(26-55-38(53)29-12-8-10-14-31(29)45(47,48)49)25-24-42(6)33(37(28)44)16-17-35-41(5)21-20-36(40(3,4)34(41)19-22-43(35,42)7)56-39(54)30-13-9-11-15-32(30)46(50,51)52/h8-15,28,33-37H,1,16-26H2,2-7H3/t28-,33+,34-,35+,36-,37+,41-,42+,43+,44+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate?

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate has a molecular weight of 786.94 g/mol, XLogP of 12.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[2-(trifluoromethyl)benzoyl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 122190488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).