[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate

C46H65N3O4 — CID 129082055

About [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate

[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate (PubChem CID 129082055) has the molecular formula C46H65N3O4 and a molecular weight of 724.04 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate
• PubChem CID: 129082055
• Molecular Formula: C46H65N3O4
• Molecular Weight: 724.04 g/mol
• Exact Mass: 723.50
• IUPAC Name: [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate
• SMILES: C=C(C)C1CC[C@]2(C(=O)N3CCCC3c3ncc(-c4ccc(OC)cc4)[nH]3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C46H65N3O4/c1-28(2)32-18-23-46(41(51)49-26-10-11-35(49)40-47-27-34(48-40)30-12-14-31(52-9)15-13-30)25-24-44(7)33(39(32)46)16-17-37-43(6)21-20-38(53-29(3)50)42(4,5)36(43)19-22-45(37,44)8/h12-15,27,32-33,35-39H,1,10-11,16-26H2,2-9H3,(H,47,48)/t32?,33-,35?,36?,37?,38+,39?,43+,44-,45-,46+/m1/s1
• InChIKey: NVFNOJISMSWFIE-ROWNLIEKSA-N
• XLogP: 10.34
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.04
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	1
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 [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate (CID 129082055) is [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate is C=C(C)C1CC[C@]2(C(=O)N3CCCC3c3ncc(-c4ccc(OC)cc4)[nH]3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate?

The InChIKey is NVFNOJISMSWFIE-ROWNLIEKSA-N. The full InChI is InChI=1S/C46H65N3O4/c1-28(2)32-18-23-46(41(51)49-26-10-11-35(49)40-47-27-34(48-40)30-12-14-31(52-9)15-13-30)25-24-44(7)33(39(32)46)16-17-37-43(6)21-20-38(53-29(3)50)42(4,5)36(43)19-22-45(37,44)8/h12-15,27,32-33,35-39H,1,10-11,16-26H2,2-9H3,(H,47,48)/t32?,33-,35?,36?,37?,38+,39?,43+,44-,45-,46+/m1/s1.

What are the key properties of [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate?

[(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate has a molecular weight of 724.04 g/mol, XLogP of 10.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,9S,11aR,13aR)-3a-[2-[5-(4-methoxyphenyl)-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] acetate is sourced from PubChem (CID 129082055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).