2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite

C28H47IOS — CID 144759392

About 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite

2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite (PubChem CID 144759392) has the molecular formula C28H47IOS and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite.

Molecular Properties

• Compound Name: 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite
• PubChem CID: 144759392
• Molecular Formula: C28H47IOS
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.24
• IUPAC Name: 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(OCCSI)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H47IOS/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-19-23(30-17-18-31-29)13-15-28(22,4)26(24)14-16-27(21,25)3/h9,20-21,23-26H,5-8,10-19H2,1-4H3
• InChIKey: QMDBTNOBFIAMJR-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite?

The IUPAC name of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite (CID 144759392) is 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite.

What is the SMILES notation for 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite?

The canonical SMILES for 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite is CC(C)CCCCC1CCC2C3CC=C4CC(OCCSI)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite?

The InChIKey is QMDBTNOBFIAMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47IOS/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-19-23(30-17-18-31-29)13-15-28(22,4)26(24)14-16-27(21,25)3/h9,20-21,23-26H,5-8,10-19H2,1-4H3.

What are the key properties of 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite?

2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite has a molecular weight of 558.65 g/mol, XLogP of 9.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl thiohypoiodite is sourced from PubChem (CID 144759392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).