4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C37H57N3O5 — CID 143847176

About 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 143847176) has the molecular formula C37H57N3O5 and a molecular weight of 623.88 g/mol. Its IUPAC name is 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 143847176
• Molecular Formula: C37H57N3O5
• Molecular Weight: 623.88 g/mol
• Exact Mass: 623.43
• IUPAC Name: 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: Cn1cc(C(=O)CNC23CCCC2C2CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C2CC3)cn1
• InChI: InChI=1S/C37H57N3O5/c1-33(2,32(43)44)19-31(42)45-30-14-17-36(6)28(34(30,3)4)13-16-35(5)25-12-18-37(38-21-27(41)23-20-39-40(7)22-23)15-8-9-26(37)24(25)10-11-29(35)36/h20,22,24-26,28-30,38H,8-19,21H2,1-7H3,(H,43,44)
• InChIKey: ZDJVLNFVIAPFEJ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 110.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.88
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 143847176) is 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is Cn1cc(C(=O)CNC23CCCC2C2CCC4C(C)(CCC5C(C)(C)C(OC(=O)CC(C)(C)C(=O)O)CCC54C)C2CC3)cn1.

What is the InChIKey of 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is ZDJVLNFVIAPFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57N3O5/c1-33(2,32(43)44)19-31(42)45-30-14-17-36(6)28(34(30,3)4)13-16-35(5)25-12-18-37(38-21-27(41)23-20-39-40(7)22-23)15-8-9-26(37)24(25)10-11-29(35)36/h20,22,24-26,28-30,38H,8-19,21H2,1-7H3,(H,43,44).

What are the key properties of 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 623.88 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5b,8,8,11a-tetramethyl-3a-[[2-(1-methylpyrazol-4-yl)-2-oxoethyl]amino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 143847176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).