4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C44H65N3O5 — CID 123721622

About 4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 123721622) has the molecular formula C44H65N3O5 and a molecular weight of 716.02 g/mol. Its IUPAC name is 4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-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-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 123721622
• Molecular Formula: C44H65N3O5
• Molecular Weight: 716.02 g/mol
• Exact Mass: 715.49
• IUPAC Name: 4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: C=C(CNCCN(C)C)C1CCC2(C(=O)NCCC(=O)O)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H65N3O5/c1-28(27-45-25-26-47(7)8)31-15-21-44(39(52)46-24-18-36(48)49)23-22-42(5)33(37(31)44)13-14-35-41(4)19-16-32(29-9-11-30(12-10-29)38(50)51)40(2,3)34(41)17-20-43(35,42)6/h9-12,16,31,33-35,37,45H,1,13-15,17-27H2,2-8H3,(H,46,52)(H,48,49)(H,50,51)
• InChIKey: DAAHTUVWCHRHGT-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.02
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-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-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 123721622) is 4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-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-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-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-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is C=C(CNCCN(C)C)C1CCC2(C(=O)NCCC(=O)O)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is DAAHTUVWCHRHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65N3O5/c1-28(27-45-25-26-47(7)8)31-15-21-44(39(52)46-24-18-36(48)49)23-22-42(5)33(37(31)44)13-14-35-41(4)19-16-32(29-9-11-30(12-10-29)38(50)51)40(2,3)34(41)17-20-43(35,42)6/h9-12,16,31,33-35,37,45H,1,13-15,17-27H2,2-8H3,(H,46,52)(H,48,49)(H,50,51).

What are the key properties of 4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-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 716.02 g/mol, XLogP of 7.76, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-(2-carboxyethylcarbamoyl)-1-[3-[2-(dimethylamino)ethylamino]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-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 123721622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).