4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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

C41H60N2O8 — CID 138456414

About 4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 138456414) has the molecular formula C41H60N2O8 and a molecular weight of 708.94 g/mol. Its IUPAC name is 4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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: 138456414
• Molecular Formula: C41H60N2O8
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.43
• IUPAC Name: 4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)[C@]3(C)CCC2(c2cc(=O)n(CC(=O)O)n2C)CC1=O
• InChI: InChI=1S/C41H60N2O8/c1-23(2)33-25(44)20-41(28-19-30(45)43(42(28)10)22-31(46)47)18-17-39(8)24(34(33)41)11-12-27-38(7)15-14-29(51-32(48)21-36(3,4)35(49)50)37(5,6)26(38)13-16-40(27,39)9/h19,23-24,26-27,29H,11-18,20-22H2,1-10H3,(H,46,47)(H,49,50)/t24?,26?,27?,29?,38?,39-,40?,41?/m1/s1
• InChIKey: UEULLVWQZGQZLE-MOLRKLECSA-N
• XLogP: 6.92
• TPSA: 144.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 138456414) is 4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)[C@]3(C)CCC2(c2cc(=O)n(CC(=O)O)n2C)CC1=O.

What is the InChIKey of 4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 UEULLVWQZGQZLE-MOLRKLECSA-N. The full InChI is InChI=1S/C41H60N2O8/c1-23(2)33-25(44)20-41(28-19-30(45)43(42(28)10)22-31(46)47)18-17-39(8)24(34(33)41)11-12-27-38(7)15-14-29(51-32(48)21-36(3,4)35(49)50)37(5,6)26(38)13-16-40(27,39)9/h19,23-24,26-27,29H,11-18,20-22H2,1-10H3,(H,46,47)(H,49,50)/t24?,26?,27?,29?,38?,39-,40?,41?/m1/s1.

What are the key properties of 4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 708.94 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR)-3a-[1-(carboxymethyl)-2-methyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-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 138456414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).