cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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

C55H79FN4O5 — CID 129124859

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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 129124859) has the molecular formula C55H79FN4O5 and a molecular weight of 895.26 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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: 129124859
• Molecular Formula: C55H79FN4O5
• Molecular Weight: 895.26 g/mol
• Exact Mass: 894.60
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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)C1CC[C@]2(C(=O)N3CCC[C@H]3c3nc(-c4cccc(F)c4)cn3CCN(C)C)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)C5CC[C@]43C)C12
• InChI: InChI=1S/C55H79FN4O5/c1-33(2)36-19-24-55(49(64)60-27-13-16-41(60)46-57-40(32-59(46)29-28-58(10)11)34-14-12-15-35(56)30-34)26-25-53(8)37(45(36)55)17-18-43-52(7)22-21-44(51(5,6)42(52)20-23-54(43,53)9)65-48(63)39-31-38(47(61)62)50(39,3)4/h12,14-15,30,32,36-39,41-45H,1,13,16-29,31H2,2-11H3,(H,61,62)/t36?,37-,38+,39-,41+,42?,43?,44+,45?,52+,53-,54-,55+/m1/s1
• InChIKey: WGFKBADNHYRFOS-QIKDCHRWSA-N
• XLogP: 11.23
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.26
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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 129124859) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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)C1CC[C@]2(C(=O)N3CCC[C@H]3c3nc(-c4cccc(F)c4)cn3CCN(C)C)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)C5CC[C@]43C)C12.

What is the InChIKey of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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 WGFKBADNHYRFOS-QIKDCHRWSA-N. The full InChI is InChI=1S/C55H79FN4O5/c1-33(2)36-19-24-55(49(64)60-27-13-16-41(60)46-57-40(32-59(46)29-28-58(10)11)34-14-12-15-35(56)30-34)26-25-53(8)37(45(36)55)17-18-43-52(7)22-21-44(51(5,6)42(52)20-23-54(43,53)9)65-48(63)39-31-38(47(61)62)50(39,3)4/h12,14-15,30,32,36-39,41-45H,1,13,16-29,31H2,2-11H3,(H,61,62)/t36?,37-,38+,39-,41+,42?,43?,44+,45?,52+,53-,54-,55+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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 895.26 g/mol, XLogP of 11.23, 10 rotatable bonds, 1 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,9S,11aR,13aR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)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 129124859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).