O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine

C22H32FNO3S — CID 58972051

About O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine

O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine (PubChem CID 58972051) has the molecular formula C22H32FNO3S and a molecular weight of 409.57 g/mol. Its IUPAC name is O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine.

Molecular Properties

• Compound Name: O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine
• PubChem CID: 58972051
• Molecular Formula: C22H32FNO3S
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.21
• IUPAC Name: O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine
• SMILES: CCc1cc2c(cc1OSOON)CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCF
• InChI: InChI=1S/C22H32FNO3S/c1-3-14-12-19-15(13-21(14)25-28-27-26-24)4-6-18-17(19)8-10-22(2)16(9-11-23)5-7-20(18)22/h12-13,16-18,20H,3-11,24H2,1-2H3/t16-,17?,18?,20?,22-/m1/s1
• InChIKey: YQZKUBDGLOGOFK-CTYSQQGOSA-N
• XLogP: 5.84
• TPSA: 53.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine?

The IUPAC name of O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine (CID 58972051) is O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine.

What is the SMILES notation for O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine?

The canonical SMILES for O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine is CCc1cc2c(cc1OSOON)CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCF.

What is the InChIKey of O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine?

The InChIKey is YQZKUBDGLOGOFK-CTYSQQGOSA-N. The full InChI is InChI=1S/C22H32FNO3S/c1-3-14-12-19-15(13-21(14)25-28-27-26-24)4-6-18-17(19)8-10-22(2)16(9-11-23)5-7-20(18)22/h12-13,16-18,20H,3-11,24H2,1-2H3/t16-,17?,18?,20?,22-/m1/s1.

What are the key properties of O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine?

O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine has a molecular weight of 409.57 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[(13R,17R)-2-ethyl-17-(2-fluoroethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxysulfanyloxy]hydroxylamine is sourced from PubChem (CID 58972051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).