cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

C55H78N4O7 — CID 90264925

About cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 90264925) has the molecular formula C55H78N4O7 and a molecular weight of 907.25 g/mol. Its IUPAC name is cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 90264925
• Molecular Formula: C55H78N4O7
• Molecular Weight: 907.25 g/mol
• Exact Mass: 906.59
• IUPAC Name: cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• 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](CCC4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCCCC)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C55H78N4O7/c1-11-12-30-65-47(60)38-31-39(50(38,4)5)48(61)66-44-23-24-52(8)42(51(44,6)7)22-25-54(10)43(52)20-19-37-45-36(33(2)3)21-26-55(45,28-27-53(37,54)9)49(62)58-29-13-14-41(58)46-56-32-40(57-46)34-15-17-35(18-16-34)59(63)64/h15-18,32,36-39,41-45H,2,11-14,19-31H2,1,3-10H3,(H,56,57)/t36-,37+,38-,39+,41?,42-,43?,44-,45+,52-,53+,54+,55-/m0/s1
• InChIKey: UZVSIURNBQYENM-DVRNZWFWSA-N
• XLogP: 12.22
• TPSA: 144.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.25
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'}, {'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 cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The IUPAC name of cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 90264925) is cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

What is the SMILES notation for cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The canonical SMILES for cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate 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](CCC4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCCCC)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The InChIKey is UZVSIURNBQYENM-DVRNZWFWSA-N. The full InChI is InChI=1S/C55H78N4O7/c1-11-12-30-65-47(60)38-31-39(50(38,4)5)48(61)66-44-23-24-52(8)42(51(44,6)7)22-25-54(10)43(52)20-19-37-45-36(33(2)3)21-26-55(45,28-27-53(37,54)9)49(62)58-29-13-14-41(58)46-56-32-40(57-46)34-15-17-35(18-16-34)59(63)64/h15-18,32,36-39,41-45H,2,11-14,19-31H2,1,3-10H3,(H,56,57)/t36-,37+,38-,39+,41?,42-,43?,44-,45+,52-,53+,54+,55-/m0/s1.

What are the key properties of cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 907.25 g/mol, XLogP of 12.22, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 90264925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).