hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal

C28H42O7S — CID 177144795

About hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal

hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal (PubChem CID 177144795) has the molecular formula C28H42O7S and a molecular weight of 522.70 g/mol. Its IUPAC name is hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal.

Molecular Properties

• Compound Name: hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal
• PubChem CID: 177144795
• Molecular Formula: C28H42O7S
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.27
• IUPAC Name: hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal
• SMILES: CCC=O.CCOSO.COCC(=O)C1CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(=O)CC12C
• InChI: InChI=1S/C23H30O4.C3H6O.C2H6O2S/c1-13-9-15-16-5-6-17(20(26)12-27-4)23(16,3)11-19(25)21(15)22(2)8-7-14(24)10-18(13)22;1-2-3-4;1-2-4-5-3/h7-8,10,13,15-17,21H,5-6,9,11-12H2,1-4H3;3H,2H2,1H3;3H,2H2,1H3
• InChIKey: BEVQXENMHLPRRB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal?

The IUPAC name of hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal (CID 177144795) is hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal.

What is the SMILES notation for hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal?

The canonical SMILES for hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal is CCC=O.CCOSO.COCC(=O)C1CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(=O)CC12C.

What is the InChIKey of hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal?

The InChIKey is BEVQXENMHLPRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4.C3H6O.C2H6O2S/c1-13-9-15-16-5-6-17(20(26)12-27-4)23(16,3)11-19(25)21(15)22(2)8-7-14(24)10-18(13)22;1-2-3-4;1-2-4-5-3/h7-8,10,13,15-17,21H,5-6,9,11-12H2,1-4H3;3H,2H2,1H3;3H,2H2,1H3.

What are the key properties of hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal?

hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal has a molecular weight of 522.70 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxysulfanyloxyethane;17-(2-methoxyacetyl)-6,10,13-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,11-dione;propanal is sourced from PubChem (CID 177144795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).