cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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

C54H77N3O7 — CID 129096485

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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 129096485) has the molecular formula C54H77N3O7 and a molecular weight of 880.22 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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: 129096485
• Molecular Formula: C54H77N3O7
• Molecular Weight: 880.22 g/mol
• Exact Mass: 879.58
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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]1CC[C@]2(C(=O)N3C[C@H](OCCOC)C[C@H]3c3ncc(-c4ccccc4)[nH]3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C54H77N3O7/c1-32(2)35-18-23-54(48(61)57-31-34(63-27-26-62-10)28-40(57)45-55-30-39(56-45)33-14-12-11-13-15-33)25-24-52(8)36(44(35)54)16-17-42-51(7)21-20-43(50(5,6)41(51)19-22-53(42,52)9)64-47(60)38-29-37(46(58)59)49(38,3)4/h11-15,30,34-38,40-44H,1,16-29,31H2,2-10H3,(H,55,56)(H,58,59)/t34-,35+,36-,37+,38-,40+,41+,42?,43+,44-,51+,52-,53-,54+/m1/s1
• InChIKey: PXAQWAKTKYIHKP-ZZLKCXHKSA-N
• XLogP: 10.70
• TPSA: 131.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.22
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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 cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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 129096485) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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 cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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 cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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]1CC[C@]2(C(=O)N3C[C@H](OCCOC)C[C@H]3c3ncc(-c4ccccc4)[nH]3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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 PXAQWAKTKYIHKP-ZZLKCXHKSA-N. The full InChI is InChI=1S/C54H77N3O7/c1-32(2)35-18-23-54(48(61)57-31-34(63-27-26-62-10)28-40(57)45-55-30-39(56-45)33-14-12-11-13-15-33)25-24-52(8)36(44(35)54)16-17-42-51(7)21-20-43(50(5,6)41(51)19-22-53(42,52)9)64-47(60)38-29-37(46(58)59)49(38,3)4/h11-15,30,34-38,40-44H,1,16-29,31H2,2-10H3,(H,55,56)(H,58,59)/t34-,35+,36-,37+,38-,40+,41+,42?,43+,44-,51+,52-,53-,54+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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?

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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 880.22 g/mol, XLogP of 10.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-(5-phenyl-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 129096485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).