3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C53H76N4O7 — CID 144983382

About 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 144983382) has the molecular formula C53H76N4O7 and a molecular weight of 881.21 g/mol. Its IUPAC name is 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 144983382
• Molecular Formula: C53H76N4O7
• Molecular Weight: 881.21 g/mol
• Exact Mass: 880.57
• IUPAC Name: 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CCC2(C(=O)N3C[C@H](OCCOC)C[C@H]3c3ncc(-c4cccnc4)[nH]3)CC[C@]3(C)C(CC[C@@H]4C5(C)CC[C@H](OC(=O)C6CC(C(=O)O)C6(C)C)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C53H76N4O7/c1-31(2)34-15-20-53(47(61)57-30-33(63-25-24-62-10)26-39(57)44-55-29-38(56-44)32-12-11-23-54-28-32)22-21-51(8)35(43(34)53)13-14-41-50(7)18-17-42(49(5,6)40(50)16-19-52(41,51)9)64-46(60)37-27-36(45(58)59)48(37,3)4/h11-12,23,28-29,33-37,39-43H,1,13-22,24-27,30H2,2-10H3,(H,55,56)(H,58,59)/t33-,34+,35?,36?,37?,39+,40?,41-,42+,43-,50?,51-,52-,53?/m1/s1
• InChIKey: VVTBEUMMLKTBNP-GVMMFYMCSA-N
• XLogP: 10.09
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.21
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 144983382) is 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is C=C(C)[C@@H]1CCC2(C(=O)N3C[C@H](OCCOC)C[C@H]3c3ncc(-c4cccnc4)[nH]3)CC[C@]3(C)C(CC[C@@H]4C5(C)CC[C@H](OC(=O)C6CC(C(=O)O)C6(C)C)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is VVTBEUMMLKTBNP-GVMMFYMCSA-N. The full InChI is InChI=1S/C53H76N4O7/c1-31(2)34-15-20-53(47(61)57-30-33(63-25-24-62-10)26-39(57)44-55-29-38(56-44)32-12-11-23-54-28-32)22-21-51(8)35(43(34)53)13-14-41-50(7)18-17-42(49(5,6)40(50)16-19-52(41,51)9)64-46(60)37-27-36(45(58)59)48(37,3)4/h11-12,23,28-29,33-37,39-43H,1,13-22,24-27,30H2,2-10H3,(H,55,56)(H,58,59)/t33-,34+,35?,36?,37?,39+,40?,41-,42+,43-,50?,51-,52-,53?/m1/s1.

What are the key properties of 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 881.21 g/mol, XLogP of 10.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,5aR,5bR,9S,11bR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 144983382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).