[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

C43H60N4O4 — CID 90264385

About [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 90264385) has the molecular formula C43H60N4O4 and a molecular weight of 696.98 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 90264385
• Molecular Formula: C43H60N4O4
• Molecular Weight: 696.98 g/mol
• Exact Mass: 696.46
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCCC3c3ncc(-c4ccc([N+](=O)[O-])cc4)[nH]3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H60N4O4/c1-26(2)29-16-21-43(38(49)46-24-8-9-32(46)37-44-25-31(45-37)27-10-12-28(13-11-27)47(50)51)23-22-41(6)30(36(29)43)14-15-34-40(5)19-18-35(48)39(3,4)33(40)17-20-42(34,41)7/h10-13,25,29-30,32-36,48H,1,8-9,14-24H2,2-7H3,(H,44,45)/t29-,30+,32?,33-,34+,35-,36+,40-,41+,42+,43-/m0/s1
• InChIKey: WCNVVMIMYQNCAI-WAIJYJSMSA-N
• XLogP: 9.67
• TPSA: 112.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.98
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (CID 90264385) is [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCCC3c3ncc(-c4ccc([N+](=O)[O-])cc4)[nH]3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is WCNVVMIMYQNCAI-WAIJYJSMSA-N. The full InChI is InChI=1S/C43H60N4O4/c1-26(2)29-16-21-43(38(49)46-24-8-9-32(46)37-44-25-31(45-37)27-10-12-28(13-11-27)47(50)51)23-22-41(6)30(36(29)43)14-15-34-40(5)19-18-35(48)39(3,4)33(40)17-20-42(34,41)7/h10-13,25,29-30,32-36,48H,1,8-9,14-24H2,2-7H3,(H,44,45)/t29-,30+,32?,33-,34+,35-,36+,40-,41+,42+,43-/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 696.98 g/mol, XLogP of 9.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-3a-yl]-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90264385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).