4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid

C39H57N3O7 — CID 58206468

About 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 58206468) has the molecular formula C39H57N3O7 and a molecular weight of 679.90 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 58206468
• Molecular Formula: C39H57N3O7
• Molecular Weight: 679.90 g/mol
• Exact Mass: 679.42
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: Cc1noc(C(=O)N[C@@]23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)n1
• InChI: InChI=1S/C39H57N3O7/c1-21(2)29-24(43)19-39(41-31(45)32-40-22(3)42-49-32)18-17-37(9)23(30(29)39)11-12-26-36(8)15-14-27(48-28(44)20-34(4,5)33(46)47)35(6,7)25(36)13-16-38(26,37)10/h21,23,25-27H,11-20H2,1-10H3,(H,41,45)(H,46,47)/t23?,25?,26?,27-,36-,37+,38+,39+/m0/s1
• InChIKey: BWZTWNFCOOPLGP-RZDFKXPTSA-N
• XLogP: 7.25
• TPSA: 148.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.90
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid (CID 58206468) is 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid is Cc1noc(C(=O)N[C@@]23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)n1.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is BWZTWNFCOOPLGP-RZDFKXPTSA-N. The full InChI is InChI=1S/C39H57N3O7/c1-21(2)29-24(43)19-39(41-31(45)32-40-22(3)42-49-32)18-17-37(9)23(30(29)39)11-12-26-36(8)15-14-27(48-28(44)20-34(4,5)33(46)47)35(6,7)25(36)13-16-38(26,37)10/h21,23,25-27H,11-20H2,1-10H3,(H,41,45)(H,46,47)/t23?,25?,26?,27-,36-,37+,38+,39+/m0/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 679.90 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(3-methyl-1,2,4-oxadiazole-5-carbonyl)amino]-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]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 58206468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).