3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide

C26H39NO3S2 — CID 58855572

About 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide

3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide (PubChem CID 58855572) has the molecular formula C26H39NO3S2 and a molecular weight of 477.74 g/mol. Its IUPAC name is 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide
• PubChem CID: 58855572
• Molecular Formula: C26H39NO3S2
• Molecular Weight: 477.74 g/mol
• Exact Mass: 477.24
• IUPAC Name: 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide
• SMILES: CC(=O)C1CCC2C3CCC4=C(SCCC(=O)NCCS)C(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C26H39NO3S2/c1-16(28)18-6-7-19-17-4-5-21-24(32-15-10-23(30)27-13-14-31)22(29)9-12-26(21,3)20(17)8-11-25(18,19)2/h17-20,31H,4-15H2,1-3H3,(H,27,30)
• InChIKey: YNIDEBYPORDBHN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 63.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.74
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide?

The IUPAC name of 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide (CID 58855572) is 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide.

What is the SMILES notation for 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide?

The canonical SMILES for 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide is CC(=O)C1CCC2C3CCC4=C(SCCC(=O)NCCS)C(=O)CCC4(C)C3CCC12C.

What is the InChIKey of 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide?

The InChIKey is YNIDEBYPORDBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3S2/c1-16(28)18-6-7-19-17-4-5-21-24(32-15-10-23(30)27-13-14-31)22(29)9-12-26(21,3)20(17)8-11-25(18,19)2/h17-20,31H,4-15H2,1-3H3,(H,27,30).

What are the key properties of 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide?

3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide has a molecular weight of 477.74 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl)sulfanyl]-N-(2-sulfanylethyl)propanamide is sourced from PubChem (CID 58855572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).