3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C51H71N3O6 — CID 144662607

About 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 144662607) has the molecular formula C51H71N3O6 and a molecular weight of 822.14 g/mol. Its IUPAC name is 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 144662607
• Molecular Formula: C51H71N3O6
• Molecular Weight: 822.14 g/mol
• Exact Mass: 821.53
• IUPAC Name: 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCCC3c3ncc(-c4ccc(O)cc4)[nH]3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C6CC(C(=O)O)C6(C)C)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C51H71N3O6/c1-29(2)32-18-23-51(45(59)54-26-10-11-37(54)42-52-28-36(53-42)30-12-14-31(55)15-13-30)25-24-49(8)33(41(32)51)16-17-39-48(7)21-20-40(47(5,6)38(48)19-22-50(39,49)9)60-44(58)35-27-34(43(56)57)46(35,3)4/h12-15,28,32-35,37-41,55H,1,10-11,16-27H2,2-9H3,(H,52,53)(H,56,57)/t32-,33+,34?,35?,37?,38?,39+,40-,41+,48-,49+,50+,51-/m0/s1
• InChIKey: GCLLNLUHRGATGA-FAVVVZBKSA-N
• XLogP: 10.76
• TPSA: 132.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.14
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 144662607) is 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCCC3c3ncc(-c4ccc(O)cc4)[nH]3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C6CC(C(=O)O)C6(C)C)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is GCLLNLUHRGATGA-FAVVVZBKSA-N. The full InChI is InChI=1S/C51H71N3O6/c1-29(2)32-18-23-51(45(59)54-26-10-11-37(54)42-52-28-36(53-42)30-12-14-31(55)15-13-30)25-24-49(8)33(41(32)51)16-17-39-48(7)21-20-40(47(5,6)38(48)19-22-50(39,49)9)60-44(58)35-27-34(43(56)57)46(35,3)4/h12-15,28,32-35,37-41,55H,1,10-11,16-27H2,2-9H3,(H,52,53)(H,56,57)/t32-,33+,34?,35?,37?,38?,39+,40-,41+,48-,49+,50+,51-/m0/s1.

What are the key properties of 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 822.14 g/mol, XLogP of 10.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-3a-[2-[5-(4-hydroxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 144662607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).