4-(3a-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)-2-fluorobenzoic acid

C36H50FNO2 — CID 72665052

About 4-(3a-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)-2-fluorobenzoic acid

4-(3a-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)-2-fluorobenzoic acid (PubChem CID 72665052) has the molecular formula C36H50FNO2 and a molecular weight of 547.80 g/mol. Its IUPAC name is 4-(3a-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)-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-(3a-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)-2-fluorobenzoic acid
• PubChem CID: 72665052
• Molecular Formula: C36H50FNO2
• Molecular Weight: 547.80 g/mol
• Exact Mass: 547.38
• IUPAC Name: 4-(3a-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)-2-fluorobenzoic acid
• SMILES: C=C(C)C1CCC2(N)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C36H50FNO2/c1-21(2)23-12-17-36(38)19-18-34(6)26(30(23)36)10-11-29-33(5)15-13-25(22-8-9-24(31(39)40)27(37)20-22)32(3,4)28(33)14-16-35(29,34)7/h8-9,13,20,23,26,28-30H,1,10-12,14-19,38H2,2-7H3,(H,39,40)
• InChIKey: HILVUIFWUDCHJO-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 63.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.80
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3a-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)-2-fluorobenzoic acid?

The IUPAC name of 4-(3a-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)-2-fluorobenzoic acid (CID 72665052) is 4-(3a-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)-2-fluorobenzoic acid.

What is the SMILES notation for 4-(3a-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)-2-fluorobenzoic acid?

The canonical SMILES for 4-(3a-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)-2-fluorobenzoic acid is C=C(C)C1CCC2(N)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-(3a-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)-2-fluorobenzoic acid?

The InChIKey is HILVUIFWUDCHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50FNO2/c1-21(2)23-12-17-36(38)19-18-34(6)26(30(23)36)10-11-29-33(5)15-13-25(22-8-9-24(31(39)40)27(37)20-22)32(3,4)28(33)14-16-35(29,34)7/h8-9,13,20,23,26,28-30H,1,10-12,14-19,38H2,2-7H3,(H,39,40).

What are the key properties of 4-(3a-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)-2-fluorobenzoic acid?

4-(3a-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)-2-fluorobenzoic acid has a molecular weight of 547.80 g/mol, XLogP of 8.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3a-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)-2-fluorobenzoic acid is sourced from PubChem (CID 72665052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).