[7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C33H43NO4S — CID 168917893

About [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

[7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 168917893) has the molecular formula C33H43NO4S and a molecular weight of 549.78 g/mol. Its IUPAC name is [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
• PubChem CID: 168917893
• Molecular Formula: C33H43NO4S
• Molecular Weight: 549.78 g/mol
• Exact Mass: 549.29
• IUPAC Name: [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
• SMILES: COc1cc2c(cc1OC(=O)N1CCc3sccc3C1)CC(CCC(C)(C)C)C1C2CCC2(C)C(=O)CCC12
• InChI: InChI=1S/C33H43NO4S/c1-32(2,3)12-8-20-16-22-17-27(38-31(36)34-14-10-28-21(19-34)11-15-39-28)26(37-5)18-24(22)23-9-13-33(4)25(30(20)23)6-7-29(33)35/h11,15,17-18,20,23,25,30H,6-10,12-14,16,19H2,1-5H3
• InChIKey: SXYDNNGQLIGMMS-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

The IUPAC name of [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 168917893) is [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is COc1cc2c(cc1OC(=O)N1CCc3sccc3C1)CC(CCC(C)(C)C)C1C2CCC2(C)C(=O)CCC12.

What is the InChIKey of [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

The InChIKey is SXYDNNGQLIGMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO4S/c1-32(2,3)12-8-20-16-22-17-27(38-31(36)34-14-10-28-21(19-34)11-15-39-28)26(37-5)18-24(22)23-9-13-33(4)25(30(20)23)6-7-29(33)35/h11,15,17-18,20,23,25,30H,6-10,12-14,16,19H2,1-5H3.

What are the key properties of [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?

[7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 549.78 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,3-dimethylbutyl)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 168917893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).