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

C59H87N3O7 — CID 118630950

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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 118630950) has the molecular formula C59H87N3O7 and a molecular weight of 950.36 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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: 118630950
• Molecular Formula: C59H87N3O7
• Molecular Weight: 950.36 g/mol
• Exact Mass: 949.65
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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]3c3nc(-c4ccccc4)cn3CCC(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[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/C59H87N3O7/c1-36(2)23-29-61-35-44(38-16-14-13-15-17-38)60-50(61)45-32-39(68-31-30-67-12)34-62(45)53(66)59-26-20-40(37(3)4)49(59)41-18-19-47-56(9)24-22-48(69-52(65)43-33-42(51(63)64)54(43,5)6)55(7,8)46(56)21-25-58(47,11)57(41,10)27-28-59/h13-17,35-36,39-43,45-49H,3,18-34H2,1-2,4-12H3,(H,63,64)/t39-,40+,41-,42+,43-,45+,46+,47-,48+,49-,56+,57-,58-,59+/m1/s1
• InChIKey: NDNCFTNFTQOHON-GDWNDTSASA-N
• XLogP: 12.22
• TPSA: 120.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.36
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	1
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 cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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 118630950) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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]3c3nc(-c4ccccc4)cn3CCC(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[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,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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 NDNCFTNFTQOHON-GDWNDTSASA-N. The full InChI is InChI=1S/C59H87N3O7/c1-36(2)23-29-61-35-44(38-16-14-13-15-17-38)60-50(61)45-32-39(68-31-30-67-12)34-62(45)53(66)59-26-20-40(37(3)4)49(59)41-18-19-47-56(9)24-22-48(69-52(65)43-33-42(51(63)64)54(43,5)6)55(7,8)46(56)21-25-58(47,11)57(41,10)27-28-59/h13-17,35-36,39-43,45-49H,3,18-34H2,1-2,4-12H3,(H,63,64)/t39-,40+,41-,42+,43-,45+,46+,47-,48+,49-,56+,57-,58-,59+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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 950.36 g/mol, XLogP of 12.22, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S,4R)-4-(2-methoxyethoxy)-2-[1-(3-methylbutyl)-4-phenylimidazol-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 118630950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).