4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid

C36H50FNO3 — CID 76900066

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid (PubChem CID 76900066) has the molecular formula C36H50FNO3 and a molecular weight of 563.80 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid
• PubChem CID: 76900066
• Molecular Formula: C36H50FNO3
• Molecular Weight: 563.80 g/mol
• Exact Mass: 563.38
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid
• SMILES: C=C(CO)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C36H50FNO3/c1-21(20-39)23-11-16-36(38)18-17-34(5)26(30(23)36)9-10-29-33(4)14-12-25(22-7-8-24(31(40)41)27(37)19-22)32(2,3)28(33)13-15-35(29,34)6/h7-8,12,19,23,26,28-30,39H,1,9-11,13-18,20,38H2,2-6H3,(H,40,41)/t23-,26+,28-,29+,30+,33-,34+,35+,36-/m0/s1
• InChIKey: NVCQZQJHKMJEER-CCSYMGPDSA-N
• XLogP: 7.86
• TPSA: 83.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.80
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid (CID 76900066) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid is C=C(CO)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid?

The InChIKey is NVCQZQJHKMJEER-CCSYMGPDSA-N. The full InChI is InChI=1S/C36H50FNO3/c1-21(20-39)23-11-16-36(38)18-17-34(5)26(30(23)36)9-10-29-33(4)14-12-25(22-7-8-24(31(40)41)27(37)19-22)32(2,3)28(33)13-15-35(29,34)6/h7-8,12,19,23,26,28-30,39H,1,9-11,13-18,20,38H2,2-6H3,(H,40,41)/t23-,26+,28-,29+,30+,33-,34+,35+,36-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid has a molecular weight of 563.80 g/mol, XLogP of 7.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-amino-1-(3-hydroxyprop-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]-2-fluorobenzoic acid is sourced from PubChem (CID 76900066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).