2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C40H56FN3O3 — CID 171353149

About 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 171353149) has the molecular formula C40H56FN3O3 and a molecular weight of 645.90 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 171353149
• Molecular Formula: C40H56FN3O3
• Molecular Weight: 645.90 g/mol
• Exact Mass: 645.43
• IUPAC Name: 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCn3cnnc3-c3ccc(F)cc3)CC[C@]3(C)C(=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/C40H56FN3O3/c1-25-14-19-40(35(46)47-23-22-44-24-42-43-34(44)27-8-10-28(41)11-9-27)21-20-38(6)29(33(40)26(25)2)12-13-31-37(5)17-16-32(45)36(3,4)30(37)15-18-39(31,38)7/h8-12,24-26,30-33,45H,13-23H2,1-7H3/t25-,26+,30-,31-,32+,33+,37+,38-,39-,40+/m1/s1
• InChIKey: XVJFXPFLEURNCF-XLGMHKOLSA-N
• XLogP: 8.65
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.90
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 171353149) is 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCn3cnnc3-c3ccc(F)cc3)CC[C@]3(C)C(=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 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is XVJFXPFLEURNCF-XLGMHKOLSA-N. The full InChI is InChI=1S/C40H56FN3O3/c1-25-14-19-40(35(46)47-23-22-44-24-42-43-34(44)27-8-10-28(41)11-9-27)21-20-38(6)29(33(40)26(25)2)12-13-31-37(5)17-16-32(45)36(3,4)30(37)15-18-39(31,38)7/h8-12,24-26,30-33,45H,13-23H2,1-7H3/t25-,26+,30-,31-,32+,33+,37+,38-,39-,40+/m1/s1.

What are the key properties of 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 645.90 g/mol, XLogP of 8.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluorophenyl)-1,2,4-triazol-4-yl]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 171353149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).