4-[3a-[(4-cyclopentyl-3-oxopiperazine-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

C46H65N3O4 — CID 77467655

About 4-[3a-[(4-cyclopentyl-3-oxopiperazine-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-cyclopentyl-3-oxopiperazine-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 77467655) has the molecular formula C46H65N3O4 and a molecular weight of 724.04 g/mol. Its IUPAC name is 4-[3a-[(4-cyclopentyl-3-oxopiperazine-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-cyclopentyl-3-oxopiperazine-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: 77467655
• Molecular Formula: C46H65N3O4
• Molecular Weight: 724.04 g/mol
• Exact Mass: 723.50
• IUPAC Name: 4-[3a-[(4-cyclopentyl-3-oxopiperazine-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(C4CCCC4)C(=O)C3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C46H65N3O4/c1-29(2)33-18-23-46(47-41(53)48-26-27-49(38(50)28-48)32-10-8-9-11-32)25-24-44(6)35(39(33)46)16-17-37-43(5)21-19-34(30-12-14-31(15-13-30)40(51)52)42(3,4)36(43)20-22-45(37,44)7/h12-15,19,32-33,35-37,39H,1,8-11,16-18,20-28H2,2-7H3,(H,47,53)(H,51,52)
• InChIKey: HAGFSWRYISLHNP-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.04
LogP ≤ 5	9.58
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-cyclopentyl-3-oxopiperazine-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-cyclopentyl-3-oxopiperazine-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 77467655) is 4-[3a-[(4-cyclopentyl-3-oxopiperazine-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-cyclopentyl-3-oxopiperazine-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-cyclopentyl-3-oxopiperazine-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(C4CCCC4)C(=O)C3)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-cyclopentyl-3-oxopiperazine-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 HAGFSWRYISLHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65N3O4/c1-29(2)33-18-23-46(47-41(53)48-26-27-49(38(50)28-48)32-10-8-9-11-32)25-24-44(6)35(39(33)46)16-17-37-43(5)21-19-34(30-12-14-31(15-13-30)40(51)52)42(3,4)36(43)20-22-45(37,44)7/h12-15,19,32-33,35-37,39H,1,8-11,16-18,20-28H2,2-7H3,(H,47,53)(H,51,52).

What are the key properties of 4-[3a-[(4-cyclopentyl-3-oxopiperazine-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-cyclopentyl-3-oxopiperazine-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 724.04 g/mol, XLogP of 9.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[(4-cyclopentyl-3-oxopiperazine-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 77467655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).