4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid

C90H119N5O14 — CID 138456517

About 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid

4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 138456517) has the molecular formula C90H119N5O14 and a molecular weight of 1494.96 g/mol. Its IUPAC name is 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid
• PubChem CID: 138456517
• Molecular Formula: C90H119N5O14
• Molecular Weight: 1494.96 g/mol
• Exact Mass: 1493.88
• IUPAC Name: 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic 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(Cc3nnc(-c4ccc(C(=O)O)cc4)o3)CC[C@]12C)OC(=O)CC(C)(Cc1cc(-c2nnc(C[C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)o2)ccc1C#N)C(=O)O
• InChI: InChI=1S/C90H119N5O14/c1-18-58(30-33-83(12)52(6)29-35-87(16)64(83)27-25-59-73-71(50(2)3)61(96)43-89(73,39-37-85(59,87)14)45-67-92-94-75(108-67)53-19-21-54(22-20-53)77(100)101)106-70(99)48-82(11,79(104)105)42-57-41-55(23-24-56(57)49-91)76-95-93-68(109-76)46-90-40-38-86(15)60(74(90)72(51(4)5)62(97)44-90)26-28-65-84(13)34-32-66(107-69(98)47-80(7,8)78(102)103)81(9,10)63(84)31-36-88(65,86)17/h19-24,41,50-52,58-60,63-66H,18,25-40,42-48H2,1-17H3,(H,100,101)(H,102,103)(H,104,105)/t52-,58-,59-,60-,63+,64-,65-,66+,82?,83+,84+,85-,86-,87-,88-,89+,90+/m1/s1
• InChIKey: MKJGQYHZRXLEEP-WKMZUGLFSA-N
• XLogP: 18.84
• TPSA: 300.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.96
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid?

The IUPAC name of 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 138456517) is 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic 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(Cc3nnc(-c4ccc(C(=O)O)cc4)o3)CC[C@]12C)OC(=O)CC(C)(Cc1cc(-c2nnc(C[C@@]34CC[C@]5(C)[C@H](CC[C@@H]6[C@@]7(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]7CC[C@]65C)C3=C(C(C)C)C(=O)C4)o2)ccc1C#N)C(=O)O.

What is the InChIKey of 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid?

The InChIKey is MKJGQYHZRXLEEP-WKMZUGLFSA-N. The full InChI is InChI=1S/C90H119N5O14/c1-18-58(30-33-83(12)52(6)29-35-87(16)64(83)27-25-59-73-71(50(2)3)61(96)43-89(73,39-37-85(59,87)14)45-67-92-94-75(108-67)53-19-21-54(22-20-53)77(100)101)106-70(99)48-82(11,79(104)105)42-57-41-55(23-24-56(57)49-91)76-95-93-68(109-76)46-90-40-38-86(15)60(74(90)72(51(4)5)62(97)44-90)26-28-65-84(13)34-32-66(107-69(98)47-80(7,8)78(102)103)81(9,10)63(84)31-36-88(65,86)17/h19-24,41,50-52,58-60,63-66H,18,25-40,42-48H2,1-17H3,(H,100,101)(H,102,103)(H,104,105)/t52-,58-,59-,60-,63+,64-,65-,66+,82?,83+,84+,85-,86-,87-,88-,89+,90+/m1/s1.

What are the key properties of 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid?

4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 1494.96 g/mol, XLogP of 18.84, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(3R,4S,5R,8S,9R,10R,13R)-4-[(3R)-3-[4-[5-[5-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,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]methyl]-1,3,4-oxadiazol-2-yl]-2-cyanophenyl]-3-carboxy-3-methylbutanoyl]oxypentyl]-3,4,9,10-tetramethyl-16-oxo-15-propan-2-yl-1,2,3,5,6,7,8,11,12,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 138456517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).