4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide

C41H60BrN3O2S — CID 118735026

About 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide

4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide (PubChem CID 118735026) has the molecular formula C41H60BrN3O2S and a molecular weight of 738.92 g/mol. Its IUPAC name is 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide
• PubChem CID: 118735026
• Molecular Formula: C41H60BrN3O2S
• Molecular Weight: 738.92 g/mol
• Exact Mass: 737.36
• IUPAC Name: 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)N3CCN(C(=S)Nc4cccc(Br)c4)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/C41H60BrN3O2S/c1-26-13-18-41(35(47)44-21-23-45(24-22-44)36(48)43-29-10-8-9-28(42)25-29)20-19-39(6)30(34(41)27(26)2)11-12-32-38(5)16-15-33(46)37(3,4)31(38)14-17-40(32,39)7/h8-11,25-27,31-34,46H,12-24H2,1-7H3,(H,43,48)/t26-,27+,31+,32-,33+,34+,38+,39-,40-,41+/m1/s1
• InChIKey: LERXKUSYWMPSRB-IEACWFDUSA-N
• XLogP: 9.31
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide?

The IUPAC name of 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide (CID 118735026) is 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide.

What is the SMILES notation for 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide?

The canonical SMILES for 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide is C[C@H]1[C@H](C)CC[C@]2(C(=O)N3CCN(C(=S)Nc4cccc(Br)c4)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 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide?

The InChIKey is LERXKUSYWMPSRB-IEACWFDUSA-N. The full InChI is InChI=1S/C41H60BrN3O2S/c1-26-13-18-41(35(47)44-21-23-45(24-22-44)36(48)43-29-10-8-9-28(42)25-29)20-19-39(6)30(34(41)27(26)2)11-12-32-38(5)16-15-33(46)37(3,4)31(38)14-17-40(32,39)7/h8-11,25-27,31-34,46H,12-24H2,1-7H3,(H,43,48)/t26-,27+,31+,32-,33+,34+,38+,39-,40-,41+/m1/s1.

What are the key properties of 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide?

4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide has a molecular weight of 738.92 g/mol, XLogP of 9.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2R,4aS,6aR,6aS,6bR,8aR,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-carbonyl]-N-(3-bromophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 118735026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).