cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C52H73N3O5 — CID 129096537

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 129096537) has the molecular formula C52H73N3O5 and a molecular weight of 820.17 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 129096537
• Molecular Formula: C52H73N3O5
• Molecular Weight: 820.17 g/mol
• Exact Mass: 819.56
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H](c4ncc(-c5ccccc5)[nH]4)C3)CC[C@]3(C)[C@H](CC[C@@H]4C5(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/C52H73N3O5/c1-31(2)34-19-24-52(46(59)55-27-13-16-33(30-55)43-53-29-38(54-43)32-14-11-10-12-15-32)26-25-50(8)35(42(34)52)17-18-40-49(7)22-21-41(48(5,6)39(49)20-23-51(40,50)9)60-45(58)37-28-36(44(56)57)47(37,3)4/h10-12,14-15,29,33-37,39-42H,1,13,16-28,30H2,2-9H3,(H,53,54)(H,56,57)/t33-,34-,35+,36-,37+,39-,40+,41-,42+,49?,50+,51+,52-/m0/s1
• InChIKey: SOFQWJGDZZMTPK-UJWQEVCWSA-N
• XLogP: 11.10
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.17
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 129096537) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H](c4ncc(-c5ccccc5)[nH]4)C3)CC[C@]3(C)[C@H](CC[C@@H]4C5(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,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is SOFQWJGDZZMTPK-UJWQEVCWSA-N. The full InChI is InChI=1S/C52H73N3O5/c1-31(2)34-19-24-52(46(59)55-27-13-16-33(30-55)43-53-29-38(54-43)32-14-11-10-12-15-32)26-25-50(8)35(42(34)52)17-18-40-49(7)22-21-41(48(5,6)39(49)20-23-51(40,50)9)60-45(58)37-28-36(44(56)57)47(37,3)4/h10-12,14-15,29,33-37,39-42H,1,13,16-28,30H2,2-9H3,(H,53,54)(H,56,57)/t33-,34-,35+,36-,37+,39-,40+,41-,42+,49?,50+,51+,52-/m0/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 820.17 g/mol, XLogP of 11.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)piperidine-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129096537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).