4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid

C42H57ClN4O6 — CID 138456486

About 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456486) has the molecular formula C42H57ClN4O6 and a molecular weight of 749.39 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 138456486
• Molecular Formula: C42H57ClN4O6
• Molecular Weight: 749.39 g/mol
• Exact Mass: 748.40
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2[C@H]3CC[C@H]4[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(Nc2nnc(-c3ccc(Cl)cn3)o2)CC1=O
• InChI: InChI=1S/C42H57ClN4O6/c1-23(2)32-27(48)20-42(45-36-47-46-34(53-36)26-12-10-24(43)22-44-26)19-18-40(8)25(33(32)42)11-13-29-39(7)16-15-30(52-31(49)21-37(3,4)35(50)51)38(5,6)28(39)14-17-41(29,40)9/h10,12,22-23,25,28-30H,11,13-21H2,1-9H3,(H,45,47)(H,50,51)/t25-,28?,29+,30+,39+,40-,41-,42-/m1/s1
• InChIKey: VERGBDGJPQCYMW-LDPXRDPBSA-N
• XLogP: 9.34
• TPSA: 144.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.39
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid (CID 138456486) is 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2[C@H]3CC[C@H]4[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(Nc2nnc(-c3ccc(Cl)cn3)o2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is VERGBDGJPQCYMW-LDPXRDPBSA-N. The full InChI is InChI=1S/C42H57ClN4O6/c1-23(2)32-27(48)20-42(45-36-47-46-34(53-36)26-12-10-24(43)22-44-26)19-18-40(8)25(33(32)42)11-13-29-39(7)16-15-30(52-31(49)21-37(3,4)35(50)51)38(5,6)28(39)14-17-41(29,40)9/h10,12,22-23,25,28-30H,11,13-21H2,1-9H3,(H,45,47)(H,50,51)/t25-,28?,29+,30+,39+,40-,41-,42-/m1/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 749.39 g/mol, XLogP of 9.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR,11bS,13aS)-3a-[[5-(5-chloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-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]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).