5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C48H68N4O6 — CID 77106556

About 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 77106556) has the molecular formula C48H68N4O6 and a molecular weight of 797.09 g/mol. Its IUPAC name is 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 77106556
• Molecular Formula: C48H68N4O6
• Molecular Weight: 797.09 g/mol
• Exact Mass: 796.51
• IUPAC Name: 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@@H]3c3nc(-c4cccnc4)no3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C48H68N4O6/c1-29(2)31-16-21-48(42(56)52-25-11-13-33(52)41-50-40(51-58-41)30-12-10-24-49-28-30)23-22-46(8)32(39(31)48)14-15-35-45(7)19-18-36(44(5,6)34(45)17-20-47(35,46)9)57-38(55)27-43(3,4)26-37(53)54/h10,12,24,28,31-36,39H,1,11,13-23,25-27H2,2-9H3,(H,53,54)/t31-,32+,33+,34-,35+,36-,39+,45-,46+,47+,48-/m0/s1
• InChIKey: MNNKECQIUFSLNH-ZEUHBWHMSA-N
• XLogP: 10.26
• TPSA: 135.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.09
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 77106556) is 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@@H]3c3nc(-c4cccnc4)no3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is MNNKECQIUFSLNH-ZEUHBWHMSA-N. The full InChI is InChI=1S/C48H68N4O6/c1-29(2)31-16-21-48(42(56)52-25-11-13-33(52)41-50-40(51-58-41)30-12-10-24-49-28-30)23-22-46(8)32(39(31)48)14-15-35-45(7)19-18-36(44(5,6)34(45)17-20-47(35,46)9)57-38(55)27-43(3,4)26-37(53)54/h10,12,24,28,31-36,39H,1,11,13-23,25-27H2,2-9H3,(H,53,54)/t31-,32+,33+,34-,35+,36-,39+,45-,46+,47+,48-/m0/s1.

What are the key properties of 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 797.09 g/mol, XLogP of 10.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 77106556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).