4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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

C43H61N3O4 — CID 77467724

About 4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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 77467724) has the molecular formula C43H61N3O4 and a molecular weight of 683.98 g/mol. Its IUPAC name is 4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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: 77467724
• Molecular Formula: C43H61N3O4
• Molecular Weight: 683.98 g/mol
• Exact Mass: 683.47
• IUPAC Name: 4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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)N3CCN(C(C)=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C43H61N3O4/c1-27(2)31-15-20-43(44-38(50)46-25-23-45(24-26-46)28(3)47)22-21-41(7)33(36(31)43)13-14-35-40(6)18-16-32(29-9-11-30(12-10-29)37(48)49)39(4,5)34(40)17-19-42(35,41)8/h9-12,16,31,33-36H,1,13-15,17-26H2,2-8H3,(H,44,50)(H,48,49)
• InChIKey: HSHQJWDZZVRKTL-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.98
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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 77467724) is 4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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)N3CCN(C(C)=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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 HSHQJWDZZVRKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N3O4/c1-27(2)31-15-20-43(44-38(50)46-25-23-45(24-26-46)28(3)47)22-21-41(7)33(36(31)43)13-14-35-40(6)18-16-32(29-9-11-30(12-10-29)37(48)49)39(4,5)34(40)17-19-42(35,41)8/h9-12,16,31,33-36H,1,13-15,17-26H2,2-8H3,(H,44,50)(H,48,49).

What are the key properties of 4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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 683.98 g/mol, XLogP of 8.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-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 77467724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).