4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C46H66N2O5 — CID 138456687

About 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456687) has the molecular formula C46H66N2O5 and a molecular weight of 727.04 g/mol. Its IUPAC name is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 138456687
• Molecular Formula: C46H66N2O5
• Molecular Weight: 727.04 g/mol
• Exact Mass: 726.50
• IUPAC Name: 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[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)CCC2(c2cc(=O)n(Cc3ccccc3)n2C)CC1
• InChI: InChI=1S/C46H66N2O5/c1-29(2)31-18-23-46(35-26-37(49)48(47(35)10)28-30-14-12-11-13-15-30)25-24-44(8)32(39(31)46)16-17-34-43(7)21-20-36(53-38(50)27-41(3,4)40(51)52)42(5,6)33(43)19-22-45(34,44)9/h11-15,26,29,32-34,36H,16-25,27-28H2,1-10H3,(H,51,52)/t32-,33+,34-,36+,43+,44-,45-,46?/m1/s1
• InChIKey: DPBYZRYZFBNKPI-YZIYDWOISA-N
• XLogP: 9.70
• TPSA: 90.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.04
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 138456687) is 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[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)CCC2(c2cc(=O)n(Cc3ccccc3)n2C)CC1.

What is the InChIKey of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is DPBYZRYZFBNKPI-YZIYDWOISA-N. The full InChI is InChI=1S/C46H66N2O5/c1-29(2)31-18-23-46(35-26-37(49)48(47(35)10)28-30-14-12-11-13-15-30)25-24-44(8)32(39(31)46)16-17-34-43(7)21-20-36(53-38(50)27-41(3,4)40(51)52)42(5,6)33(43)19-22-45(34,44)9/h11-15,26,29,32-34,36H,16-25,27-28H2,1-10H3,(H,51,52)/t32-,33+,34-,36+,43+,44-,45-,46?/m1/s1.

What are the key properties of 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 727.04 g/mol, XLogP of 9.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-(1-benzyl-2-methyl-5-oxopyrazol-3-yl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).