cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate

C56H83N5O4 — CID 129119323

About cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate

cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 129119323) has the molecular formula C56H83N5O4 and a molecular weight of 890.31 g/mol. Its IUPAC name is cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate
• PubChem CID: 129119323
• Molecular Formula: C56H83N5O4
• Molecular Weight: 890.31 g/mol
• Exact Mass: 889.64
• IUPAC Name: cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate
• SMILES: CC(=O)[C@@H]1C[C@H](C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C7(C)CC7)CC[C@]6(C(=O)N6CCC[C@H]6c6nc(-c7cccnc7)cn6CCN(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C1(C)C
• InChI: InChI=1S/C56H83N5O4/c1-35(62)39-32-40(50(39,2)3)48(63)65-45-20-21-53(7)43(51(45,4)5)19-22-55(9)44(53)17-16-38-46-37(52(6)24-25-52)18-23-56(46,27-26-54(38,55)8)49(64)61-29-13-15-42(61)47-58-41(36-14-12-28-57-33-36)34-60(47)31-30-59(10)11/h12,14,28,33-34,37-40,42-46H,13,15-27,29-32H2,1-11H3/t37-,38-,39+,40-,42+,43+,44-,45+,46-,53+,54-,55-,56+/m1/s1
• InChIKey: XRUCCPOAEIOBEB-GHIYMZQDSA-N
• XLogP: 11.21
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.31
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate?

The IUPAC name of cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate (CID 129119323) is cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate.

What is the SMILES notation for cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate?

The canonical SMILES for cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate is CC(=O)[C@@H]1C[C@H](C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](C7(C)CC7)CC[C@]6(C(=O)N6CCC[C@H]6c6nc(-c7cccnc7)cn6CCN(C)C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)C1(C)C.

What is the InChIKey of cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate?

The InChIKey is XRUCCPOAEIOBEB-GHIYMZQDSA-N. The full InChI is InChI=1S/C56H83N5O4/c1-35(62)39-32-40(50(39,2)3)48(63)65-45-20-21-53(7)43(51(45,4)5)19-22-55(9)44(53)17-16-38-46-37(52(6)24-25-52)18-23-56(46,27-26-54(38,55)8)49(64)61-29-13-15-42(61)47-58-41(36-14-12-28-57-33-36)34-60(47)31-30-59(10)11/h12,14,28,33-34,37-40,42-46H,13,15-27,29-32H2,1-11H3/t37-,38-,39+,40-,42+,43+,44-,45+,46-,53+,54-,55-,56+/m1/s1.

What are the key properties of cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate?

cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 890.31 g/mol, XLogP of 11.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]-4-pyridin-3-ylimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (1S,3R)-3-acetyl-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 129119323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).