4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C45H62F3NO6 — CID 53358164

About 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 53358164) has the molecular formula C45H62F3NO6 and a molecular weight of 769.99 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 53358164
• Molecular Formula: C45H62F3NO6
• Molecular Weight: 769.99 g/mol
• Exact Mass: 769.45
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CNCc2cccc(C(F)(F)F)c2)CC1=O
• InChI: InChI=1S/C45H62F3NO6/c1-26(2)36-30(50)22-44(33(51)25-49-24-27-11-10-12-28(21-27)45(46,47)48)20-19-42(8)29(37(36)44)13-14-32-41(7)17-16-34(55-35(52)23-39(3,4)38(53)54)40(5,6)31(41)15-18-43(32,42)9/h10-12,21,26,29,31-32,34,49H,13-20,22-25H2,1-9H3,(H,53,54)/t29-,31+,32-,34+,41+,42-,43-,44+/m1/s1
• InChIKey: UCRVOZORJHXOON-YGIVPNGQSA-N
• XLogP: 9.76
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.99
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 53358164) is 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[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,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)CNCc2cccc(C(F)(F)F)c2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is UCRVOZORJHXOON-YGIVPNGQSA-N. The full InChI is InChI=1S/C45H62F3NO6/c1-26(2)36-30(50)22-44(33(51)25-49-24-27-11-10-12-28(21-27)45(46,47)48)20-19-42(8)29(37(36)44)13-14-32-41(7)17-16-34(55-35(52)23-39(3,4)38(53)54)40(5,6)31(41)15-18-43(32,42)9/h10-12,21,26,29,31-32,34,49H,13-20,22-25H2,1-9H3,(H,53,54)/t29-,31+,32-,34+,41+,42-,43-,44+/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 769.99 g/mol, XLogP of 9.76, 10 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,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[3-(trifluoromethyl)phenyl]methylamino]acetyl]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 53358164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).