(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C37H51FO3 — CID 164614232

About (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 164614232) has the molecular formula C37H51FO3 and a molecular weight of 562.81 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 164614232
• Molecular Formula: C37H51FO3
• Molecular Weight: 562.81 g/mol
• Exact Mass: 562.38
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(/C=C/c1ccc(F)cc1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C37H51FO3/c1-23(7-8-24-9-11-25(38)12-10-24)26-15-20-37(32(40)41)22-21-35(5)27(31(26)37)13-14-29-34(4)18-17-30(39)33(2,3)28(34)16-19-36(29,35)6/h7-12,26-31,39H,1,13-22H2,2-6H3,(H,40,41)/b8-7+/t26-,27+,28-,29+,30-,31+,34-,35+,36+,37-/m0/s1
• InChIKey: ZLKONEUDUMNQCS-FNFYQHNCSA-N
• XLogP: 8.92
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.81
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 164614232) is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(/C=C/c1ccc(F)cc1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is ZLKONEUDUMNQCS-FNFYQHNCSA-N. The full InChI is InChI=1S/C37H51FO3/c1-23(7-8-24-9-11-25(38)12-10-24)26-15-20-37(32(40)41)22-21-35(5)27(31(26)37)13-14-29-34(4)18-17-30(39)33(2,3)28(34)16-19-36(29,35)6/h7-12,26-31,39H,1,13-22H2,2-6H3,(H,40,41)/b8-7+/t26-,27+,28-,29+,30-,31+,34-,35+,36+,37-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 562.81 g/mol, XLogP of 8.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-[(3E)-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 164614232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).