4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C49H70N4O5 — CID 90314232

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 90314232) has the molecular formula C49H70N4O5 and a molecular weight of 795.12 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 90314232
• Molecular Formula: C49H70N4O5
• Molecular Weight: 795.12 g/mol
• Exact Mass: 794.53
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(COCCN1CCOCC1)[C@@H]1CC[C@]2(C(=O)NCCCn3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C49H70N4O5/c1-34(32-58-31-28-52-26-29-57-30-27-52)37-14-19-49(44(56)51-22-7-24-53-25-23-50-33-53)21-20-47(5)39(42(37)49)12-13-41-46(4)17-15-38(35-8-10-36(11-9-35)43(54)55)45(2,3)40(46)16-18-48(41,47)6/h8-11,15,23,25,33,37,39-42H,1,7,12-14,16-22,24,26-32H2,2-6H3,(H,51,56)(H,54,55)/t37-,39+,40-,41+,42+,46-,47+,48+,49-/m0/s1
• InChIKey: FWVJHFDMVABNNY-QTGMVZBOSA-N
• XLogP: 8.77
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.12
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 90314232) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(COCCN1CCOCC1)[C@@H]1CC[C@]2(C(=O)NCCCn3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is FWVJHFDMVABNNY-QTGMVZBOSA-N. The full InChI is InChI=1S/C49H70N4O5/c1-34(32-58-31-28-52-26-29-57-30-27-52)37-14-19-49(44(56)51-22-7-24-53-25-23-50-33-53)21-20-47(5)39(42(37)49)12-13-41-46(4)17-15-38(35-8-10-36(11-9-35)43(54)55)45(2,3)40(46)16-18-48(41,47)6/h8-11,15,23,25,33,37,39-42H,1,7,12-14,16-22,24,26-32H2,2-6H3,(H,51,56)(H,54,55)/t37-,39+,40-,41+,42+,46-,47+,48+,49-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 795.12 g/mol, XLogP of 8.77, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-(3-imidazol-1-ylpropylcarbamoyl)-5a,5b,8,8,11a-pentamethyl-1-[3-(2-morpholin-4-ylethoxy)prop-1-en-2-yl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 90314232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).