4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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

C47H59N3O3 — CID 77467833

About 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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 77467833) has the molecular formula C47H59N3O3 and a molecular weight of 714.01 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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: 77467833
• Molecular Formula: C47H59N3O3
• Molecular Weight: 714.01 g/mol
• Exact Mass: 713.46
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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(C)C1CCC2(NC(=O)Cn3cc(-c4ccccc4)cn3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C47H59N3O3/c1-30(2)35-19-24-47(49-40(51)29-50-28-34(27-48-50)31-11-9-8-10-12-31)26-25-45(6)37(41(35)47)17-18-39-44(5)22-20-36(32-13-15-33(16-14-32)42(52)53)43(3,4)38(44)21-23-46(39,45)7/h8-16,20,27-28,35,37-39,41H,1,17-19,21-26,29H2,2-7H3,(H,49,51)(H,52,53)
• InChIKey: HLSZTEQFSVCVSR-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.01
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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 77467833) is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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(C)C1CCC2(NC(=O)Cn3cc(-c4ccccc4)cn3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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 HLSZTEQFSVCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N3O3/c1-30(2)35-19-24-47(49-40(51)29-50-28-34(27-48-50)31-11-9-8-10-12-31)26-25-45(6)37(41(35)47)17-18-39-44(5)22-20-36(32-13-15-33(16-14-32)42(52)53)43(3,4)38(44)21-23-46(39,45)7/h8-16,20,27-28,35,37-39,41H,1,17-19,21-26,29H2,2-7H3,(H,49,51)(H,52,53).

What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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 714.01 g/mol, XLogP of 10.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-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 77467833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).