2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid

C85H111F2N5O12 — CID 138456597

About 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid

2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid (PubChem CID 138456597) has the molecular formula C85H111F2N5O12 and a molecular weight of 1432.84 g/mol. Its IUPAC name is 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid
• PubChem CID: 138456597
• Molecular Formula: C85H111F2N5O12
• Molecular Weight: 1432.84 g/mol
• Exact Mass: 1431.82
• IUPAC Name: 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(-c3cc(CC(C)(CC(=O)O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)[C@@H]5CC[C@@H]5C7=C(C(C)C)C(=O)C[C@]7(c7nnc(-c8ccc(F)cn8)o7)CC[C@]56C)C4(C)C)C(=O)O)ccc3F)o2)CC1=O
• InChI: InChI=1S/C85H111F2N5O12/c1-45(2)64-54(93)40-84(36-34-80(14)50(66(64)84)20-24-58-78(12)30-28-60(101-62(95)42-74(5,6)72(97)98)75(7,8)56(78)26-32-82(58,80)16)70-91-89-68(103-70)49-38-47(18-22-52(49)87)39-77(11,73(99)100)43-63(96)102-61-29-31-79(13)57(76(61,9)10)27-33-83(17)59(79)25-21-51-67-65(46(3)4)55(94)41-85(67,37-35-81(51,83)15)71-92-90-69(104-71)53-23-19-48(86)44-88-53/h18-19,22-23,38,44-46,50-51,56-61H,20-21,24-37,39-43H2,1-17H3,(H,97,98)(H,99,100)/t50-,51-,56?,57?,58?,59-,60+,61+,77?,78+,79+,80-,81-,82-,83-,84-,85-/m1/s1
• InChIKey: YUTZWSSVVQVIHR-WHWCOBPLSA-N
• XLogP: 17.97
• TPSA: 252.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.84
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid?

The IUPAC name of 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid (CID 138456597) is 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid.

What is the SMILES notation for 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid?

The canonical SMILES for 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(c2nnc(-c3cc(CC(C)(CC(=O)O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)[C@@H]5CC[C@@H]5C7=C(C(C)C)C(=O)C[C@]7(c7nnc(-c8ccc(F)cn8)o7)CC[C@]56C)C4(C)C)C(=O)O)ccc3F)o2)CC1=O.

What is the InChIKey of 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid?

The InChIKey is YUTZWSSVVQVIHR-WHWCOBPLSA-N. The full InChI is InChI=1S/C85H111F2N5O12/c1-45(2)64-54(93)40-84(36-34-80(14)50(66(64)84)20-24-58-78(12)30-28-60(101-62(95)42-74(5,6)72(97)98)75(7,8)56(78)26-32-82(58,80)16)70-91-89-68(103-70)49-38-47(18-22-52(49)87)39-77(11,73(99)100)43-63(96)102-61-29-31-79(13)57(76(61,9)10)27-33-83(17)59(79)25-21-51-67-65(46(3)4)55(94)41-85(67,37-35-81(51,83)15)71-92-90-69(104-71)53-23-19-48(86)44-88-53/h18-19,22-23,38,44-46,50-51,56-61H,20-21,24-37,39-43H2,1-17H3,(H,97,98)(H,99,100)/t50-,51-,56?,57?,58?,59-,60+,61+,77?,78+,79+,80-,81-,82-,83-,84-,85-/m1/s1.

What are the key properties of 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid?

2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid has a molecular weight of 1432.84 g/mol, XLogP of 17.97, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-[(3aR,5aR,5bR,9S,11aR,13aS)-9-(3-carboxy-3-methylbutanoyl)oxy-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-3a-yl]-1,3,4-oxadiazol-2-yl]-4-fluorophenyl]methyl]-4-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-3a-[5-(5-fluoro-2-pyridinyl)-1,3,4-oxadiazol-2-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-methyl-4-oxobutanoic acid is sourced from PubChem (CID 138456597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).