3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C29H39NO4S — CID 21034065

About 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 21034065) has the molecular formula C29H39NO4S and a molecular weight of 497.70 g/mol. Its IUPAC name is 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 21034065
• Molecular Formula: C29H39NO4S
• Molecular Weight: 497.70 g/mol
• Exact Mass: 497.26
• IUPAC Name: 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• SMILES: CC(C)(C)c1ccc(CC2(O)CCC3C4CCc5cc(OSOON)ccc5C4CCC32C)cc1
• InChI: InChI=1S/C29H39NO4S/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(32-35-34-33-30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,31H,7,11,13-16,18,30H2,1-4H3
• InChIKey: YLFGHVFWNFROOM-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 73.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.70
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 21034065) is 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is CC(C)(C)c1ccc(CC2(O)CCC3C4CCc5cc(OSOON)ccc5C4CCC32C)cc1.

What is the InChIKey of 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is YLFGHVFWNFROOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4S/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(32-35-34-33-30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,31H,7,11,13-16,18,30H2,1-4H3.

What are the key properties of 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 497.70 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminoperoxysulfanyloxy-17-[(4-tert-butylphenyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 21034065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).