(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite

C19H29IO3S — CID 144770418

About (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite

(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite (PubChem CID 144770418) has the molecular formula C19H29IO3S and a molecular weight of 464.41 g/mol. Its IUPAC name is (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite.

Molecular Properties

• Compound Name: (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite
• PubChem CID: 144770418
• Molecular Formula: C19H29IO3S
• Molecular Weight: 464.41 g/mol
• Exact Mass: 464.09
• IUPAC Name: (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite
• SMILES: CC12CCC3C(CCC4CC(OSOI)CCC43C)C1CCC2=O
• InChI: InChI=1S/C19H29IO3S/c1-18-9-7-13(22-24-23-20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3
• InChIKey: CCAIJSSSGWLQLJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.41
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite (CID 144770418) is (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite.

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

The canonical SMILES for (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite is CC12CCC3C(CCC4CC(OSOI)CCC43C)C1CCC2=O.

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

The InChIKey is CCAIJSSSGWLQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IO3S/c1-18-9-7-13(22-24-23-20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3.

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

(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite has a molecular weight of 464.41 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite is sourced from PubChem (CID 144770418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).