benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate

C29H42O2S — CID 129255748

About benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate

benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate (PubChem CID 129255748) has the molecular formula C29H42O2S and a molecular weight of 454.72 g/mol. Its IUPAC name is benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate.

Molecular Properties

• Compound Name: benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
• PubChem CID: 129255748
• Molecular Formula: C29H42O2S
• Molecular Weight: 454.72 g/mol
• Exact Mass: 454.29
• IUPAC Name: benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
• SMILES: CC12CCC3C(CCC4CCCCC43S)C1CCC2CCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H42O2S/c1-28-19-17-26-24(15-13-23-10-5-6-18-29(23,26)32)25(28)16-14-22(28)11-7-12-27(30)31-20-21-8-3-2-4-9-21/h2-4,8-9,22-26,32H,5-7,10-20H2,1H3
• InChIKey: CFWMBKLBVKABKP-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 26.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.72
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate?

The IUPAC name of benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate (CID 129255748) is benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate.

What is the SMILES notation for benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate?

The canonical SMILES for benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate is CC12CCC3C(CCC4CCCCC43S)C1CCC2CCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate?

The InChIKey is CFWMBKLBVKABKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2S/c1-28-19-17-26-24(15-13-23-10-5-6-18-29(23,26)32)25(28)16-14-22(28)11-7-12-27(30)31-20-21-8-3-2-4-9-21/h2-4,8-9,22-26,32H,5-7,10-20H2,1H3.

What are the key properties of benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate?

benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate has a molecular weight of 454.72 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(13-methyl-10-sulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate is sourced from PubChem (CID 129255748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).