4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(1,3-thiazol-2-ylamino)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

C41H53N3O4S — CID 123206319

About 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(1,3-thiazol-2-ylamino)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-oxo-2-(1,3-thiazol-2-ylamino)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 123206319) has the molecular formula C41H53N3O4S and a molecular weight of 683.96 g/mol. Its IUPAC name is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(1,3-thiazol-2-ylamino)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-oxo-2-(1,3-thiazol-2-ylamino)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: 123206319
• Molecular Formula: C41H53N3O4S
• Molecular Weight: 683.96 g/mol
• Exact Mass: 683.38
• IUPAC Name: 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(1,3-thiazol-2-ylamino)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)C(=O)Nc3nccs3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C41H53N3O4S/c1-24(2)27-14-19-41(44-34(46)33(45)43-36-42-22-23-49-36)21-20-39(6)29(32(27)41)12-13-31-38(5)17-15-28(25-8-10-26(11-9-25)35(47)48)37(3,4)30(38)16-18-40(31,39)7/h8-11,15,22-23,27,29-32H,1,12-14,16-21H2,2-7H3,(H,44,46)(H,47,48)(H,42,43,45)
• InChIKey: YLVYFUWLZAQSQU-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.96
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-oxo-2-(1,3-thiazol-2-ylamino)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-oxo-2-(1,3-thiazol-2-ylamino)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 123206319) is 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(1,3-thiazol-2-ylamino)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-oxo-2-(1,3-thiazol-2-ylamino)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-oxo-2-(1,3-thiazol-2-ylamino)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)C(=O)Nc3nccs3)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-oxo-2-(1,3-thiazol-2-ylamino)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 YLVYFUWLZAQSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N3O4S/c1-24(2)27-14-19-41(44-34(46)33(45)43-36-42-22-23-49-36)21-20-39(6)29(32(27)41)12-13-31-38(5)17-15-28(25-8-10-26(11-9-25)35(47)48)37(3,4)30(38)16-18-40(31,39)7/h8-11,15,22-23,27,29-32H,1,12-14,16-21H2,2-7H3,(H,44,46)(H,47,48)(H,42,43,45).

What are the key properties of 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(1,3-thiazol-2-ylamino)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-oxo-2-(1,3-thiazol-2-ylamino)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 683.96 g/mol, XLogP of 9.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-oxo-2-(1,3-thiazol-2-ylamino)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 123206319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).