O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine

C21H29NO3S — CID 54545793

About O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine

O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine (PubChem CID 54545793) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine.

Molecular Properties

• Compound Name: O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine
• PubChem CID: 54545793
• Molecular Formula: C21H29NO3S
• Molecular Weight: 375.53 g/mol
• Exact Mass: 375.19
• IUPAC Name: O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine
• SMILES: CCC=C1CCC2C3CCc4cc(OSOON)ccc4C3CCC12C
• InChI: InChI=1S/C21H29NO3S/c1-3-4-15-6-10-20-19-8-5-14-13-16(23-26-25-24-22)7-9-17(14)18(19)11-12-21(15,20)2/h4,7,9,13,18-20H,3,5-6,8,10-12,22H2,1-2H3
• InChIKey: ZGKXYGFMEPQJOF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 53.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.53
LogP ≤ 5	5.64
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': 'isolated_alkene', '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-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine?

The IUPAC name of O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine (CID 54545793) is O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine.

What is the SMILES notation for O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine?

The canonical SMILES for O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine is CCC=C1CCC2C3CCc4cc(OSOON)ccc4C3CCC12C.

What is the InChIKey of O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine?

The InChIKey is ZGKXYGFMEPQJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-3-4-15-6-10-20-19-8-5-14-13-16(23-26-25-24-22)7-9-17(14)18(19)11-12-21(15,20)2/h4,7,9,13,18-20H,3,5-6,8,10-12,22H2,1-2H3.

What are the key properties of O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine?

O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine has a molecular weight of 375.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfanyloxy]hydroxylamine is sourced from PubChem (CID 54545793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).