4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid

C47H65ClN4O6 — CID 138456653

About 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid

4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456653) has the molecular formula C47H65ClN4O6 and a molecular weight of 817.51 g/mol. Its IUPAC name is 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 138456653
• Molecular Formula: C47H65ClN4O6
• Molecular Weight: 817.51 g/mol
• Exact Mass: 816.46
• IUPAC Name: 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(c3c(Cl)c(=O)n(-c4ccc(C#N)cc4)n3CCN)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
• InChI: InChI=1S/C47H65ClN4O6/c1-10-32(58-36(54)26-43(5,6)42(56)57)18-19-44(7)29(4)17-20-46(9)35(44)16-15-33-38-37(28(2)3)34(53)25-47(38,22-21-45(33,46)8)40-39(48)41(55)52(51(40)24-23-49)31-13-11-30(27-50)12-14-31/h11-14,28-29,32-33,35H,10,15-26,49H2,1-9H3,(H,56,57)/t29-,32-,33-,35-,44+,45-,46-,47-/m1/s1
• InChIKey: XNHJYNWZYDGTHG-RTFCAGHPSA-N
• XLogP: 9.16
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.51
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid (CID 138456653) is 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid is CC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1C3=C(C(C)C)C(=O)C[C@]3(c3c(Cl)c(=O)n(-c4ccc(C#N)cc4)n3CCN)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O.

What is the InChIKey of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is XNHJYNWZYDGTHG-RTFCAGHPSA-N. The full InChI is InChI=1S/C47H65ClN4O6/c1-10-32(58-36(54)26-43(5,6)42(56)57)18-19-44(7)29(4)17-20-46(9)35(44)16-15-33-38-37(28(2)3)34(53)25-47(38,22-21-45(33,46)8)40-39(48)41(55)52(51(40)24-23-49)31-13-11-30(27-50)12-14-31/h11-14,28-29,32-33,35H,10,15-26,49H2,1-9H3,(H,56,57)/t29-,32-,33-,35-,44+,45-,46-,47-/m1/s1.

What are the key properties of 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid?

4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 817.51 g/mol, XLogP of 9.16, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-1-[(3R,4S,5R,8S,9R,10R,13R)-13-[2-(2-aminoethyl)-4-chloro-1-(4-cyanophenyl)-5-oxopyrazol-3-yl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-4-yl]pentan-3-yl]oxy-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).