4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C45H63FN4O6 — CID 138456704

About 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456704) has the molecular formula C45H63FN4O6 and a molecular weight of 775.02 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 138456704
• Molecular Formula: C45H63FN4O6
• Molecular Weight: 775.02 g/mol
• Exact Mass: 774.47
• IUPAC Name: 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: Cc1c([C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@]6(N)CC[C@]54C)C2=C(C(C)C)C(=O)C3)n(C)n(-c2ccc(F)cn2)c1=O
• InChI: InChI=1S/C45H63FN4O6/c1-25(2)34-29(51)22-44(36-26(3)37(53)50(49(36)11)32-15-12-27(46)24-48-32)20-18-41(8)28(35(34)44)13-14-30-42(41,9)19-21-45(47)40(6,7)31(16-17-43(30,45)10)56-33(52)23-39(4,5)38(54)55/h12,15,24-25,28,30-31H,13-14,16-23,47H2,1-11H3,(H,54,55)/t28-,30+,31+,41-,42-,43-,44-,45-/m1/s1
• InChIKey: RKHCPUNKRZRQAA-VEINXJGGSA-N
• XLogP: 7.74
• TPSA: 146.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.02
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 138456704) is 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is Cc1c([C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@]6(N)CC[C@]54C)C2=C(C(C)C)C(=O)C3)n(C)n(-c2ccc(F)cn2)c1=O.

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

The InChIKey is RKHCPUNKRZRQAA-VEINXJGGSA-N. The full InChI is InChI=1S/C45H63FN4O6/c1-25(2)34-29(51)22-44(36-26(3)37(53)50(49(36)11)32-15-12-27(46)24-48-32)20-18-41(8)28(35(34)44)13-14-30-42(41,9)19-21-45(47)40(6,7)31(16-17-43(30,45)10)56-33(52)23-39(4,5)38(54)55/h12,15,24-25,28,30-31H,13-14,16-23,47H2,1-11H3,(H,54,55)/t28-,30+,31+,41-,42-,43-,44-,45-/m1/s1.

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

4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 775.02 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,7aS,9S,11aR,11bS,13aS)-7a-amino-3a-[1-(5-fluoro-2-pyridinyl)-2,4-dimethyl-5-oxopyrazol-3-yl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).