4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid

C44H61ClFN3O6 — CID 138456181

About 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid

4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456181) has the molecular formula C44H61ClFN3O6 and a molecular weight of 782.44 g/mol. Its IUPAC name is 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 138456181
• Molecular Formula: C44H61ClFN3O6
• Molecular Weight: 782.44 g/mol
• Exact Mass: 781.42
• IUPAC Name: 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CCC(CCC1(C)C(C)CCC2(C)C1CCC1C3=C(C(C)C)C(=O)CC3(c3c(Cl)c(=O)n(-c4ccc(F)cn4)n3C)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O
• InChI: InChI=1S/C44H61ClFN3O6/c1-11-28(55-33(51)23-40(5,6)39(53)54)17-18-41(7)26(4)16-19-43(9)31(41)14-13-29-35-34(25(2)3)30(50)22-44(35,21-20-42(29,43)8)37-36(45)38(52)49(48(37)10)32-15-12-27(46)24-47-32/h12,15,24-26,28-29,31H,11,13-14,16-23H2,1-10H3,(H,53,54)/t26?,28?,29?,31?,41?,42-,43?,44?/m1/s1
• InChIKey: IIXRGUARESQJSC-QXEHGGINSA-N
• XLogP: 9.40
• TPSA: 120.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.44
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid (CID 138456181) is 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid is CCC(CCC1(C)C(C)CCC2(C)C1CCC1C3=C(C(C)C)C(=O)CC3(c3c(Cl)c(=O)n(-c4ccc(F)cn4)n3C)CC[C@]12C)OC(=O)CC(C)(C)C(=O)O.

What is the InChIKey of 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is IIXRGUARESQJSC-QXEHGGINSA-N. The full InChI is InChI=1S/C44H61ClFN3O6/c1-11-28(55-33(51)23-40(5,6)39(53)54)17-18-41(7)26(4)16-19-43(9)31(41)14-13-29-35-34(25(2)3)30(50)22-44(35,21-20-42(29,43)8)37-36(45)38(52)49(48(37)10)32-15-12-27(46)24-47-32/h12,15,24-26,28-29,31H,11,13-14,16-23H2,1-10H3,(H,53,54)/t26?,28?,29?,31?,41?,42-,43?,44?/m1/s1.

What are the key properties of 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 782.44 g/mol, XLogP of 9.40, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(9R)-13-[4-chloro-1-(5-fluoro-2-pyridinyl)-2-methyl-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-yloxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).