2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one

C30H48BrNO2S — CID 135564117

About 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one

2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one (PubChem CID 135564117) has the molecular formula C30H48BrNO2S and a molecular weight of 566.69 g/mol. Its IUPAC name is 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one
• PubChem CID: 135564117
• Molecular Formula: C30H48BrNO2S
• Molecular Weight: 566.69 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one
• SMILES: CCCCCCCCC1CCC2C3CC(C4=NC(=O)CS4)C4(Br)CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C30H48BrNO2S/c1-4-5-6-7-8-9-10-20-11-12-23-22-17-25(27-32-26(34)19-35-27)30(31)18-21(33)13-16-29(30,3)24(22)14-15-28(20,23)2/h20-25,33H,4-19H2,1-3H3
• InChIKey: SJHBUAPDHKUOHD-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one?

The IUPAC name of 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one (CID 135564117) is 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one.

What is the SMILES notation for 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one?

The canonical SMILES for 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one is CCCCCCCCC1CCC2C3CC(C4=NC(=O)CS4)C4(Br)CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one?

The InChIKey is SJHBUAPDHKUOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48BrNO2S/c1-4-5-6-7-8-9-10-20-11-12-23-22-17-25(27-32-26(34)19-35-27)30(31)18-21(33)13-16-29(30,3)24(22)14-15-28(20,23)2/h20-25,33H,4-19H2,1-3H3.

What are the key properties of 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one?

2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one has a molecular weight of 566.69 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 135564117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).