(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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

C38H52FN3O3 — CID 155534159

About (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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 155534159) has the molecular formula C38H52FN3O3 and a molecular weight of 617.85 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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: 155534159
• Molecular Formula: C38H52FN3O3
• Molecular Weight: 617.85 g/mol
• Exact Mass: 617.40
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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(Cn1cc(-c2ccc(F)cc2)nn1)[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/C38H52FN3O3/c1-23(21-42-22-28(40-41-42)24-7-9-25(39)10-8-24)26-13-18-38(33(44)45)20-19-36(5)27(32(26)38)11-12-30-35(4)16-15-31(43)34(2,3)29(35)14-17-37(30,36)6/h7-10,22,26-27,29-32,43H,1,11-21H2,2-6H3,(H,44,45)/t26-,27+,29-,30+,31-,32+,35-,36+,37+,38-/m0/s1
• InChIKey: SLCYCBGFXNKXDP-KEPIACRWSA-N
• XLogP: 8.17
• TPSA: 88.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.85
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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 155534159) is (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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(Cn1cc(-c2ccc(F)cc2)nn1)[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,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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 SLCYCBGFXNKXDP-KEPIACRWSA-N. The full InChI is InChI=1S/C38H52FN3O3/c1-23(21-42-22-28(40-41-42)24-7-9-25(39)10-8-24)26-13-18-38(33(44)45)20-19-36(5)27(32(26)38)11-12-30-35(4)16-15-31(43)34(2,3)29(35)14-17-37(30,36)6/h7-10,22,26-27,29-32,43H,1,11-21H2,2-6H3,(H,44,45)/t26-,27+,29-,30+,31-,32+,35-,36+,37+,38-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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 617.85 g/mol, XLogP of 8.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[4-(4-fluorophenyl)triazol-1-yl]prop-1-en-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 155534159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).