[(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate

C29H44FNO4S — CID 157212822

About [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate

[(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate (PubChem CID 157212822) has the molecular formula C29H44FNO4S and a molecular weight of 521.74 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate
• PubChem CID: 157212822
• Molecular Formula: C29H44FNO4S
• Molecular Weight: 521.74 g/mol
• Exact Mass: 521.30
• IUPAC Name: [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate
• SMILES: CC(C)(N)C(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCCF)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
• InChI: InChI=1S/C29H44FNO4S/c1-28(2,31)27(33)35-21-8-9-22-20(18-21)17-19(7-6-16-36(34)15-5-4-14-30)26-23(22)12-13-29(3)24(26)10-11-25(29)32/h8-9,18-19,23-26,32H,4-7,10-17,31H2,1-3H3/t19-,23-,24+,25+,26-,29+,36?/m1/s1
• InChIKey: OSFLOULAUWJKGZ-PMEZSBMCSA-N
• XLogP: 5.05
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.74
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate?

The IUPAC name of [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate (CID 157212822) is [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate.

What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate?

The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate is CC(C)(N)C(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCCF)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.

What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate?

The InChIKey is OSFLOULAUWJKGZ-PMEZSBMCSA-N. The full InChI is InChI=1S/C29H44FNO4S/c1-28(2,31)27(33)35-21-8-9-22-20(18-21)17-19(7-6-16-36(34)15-5-4-14-30)26-23(22)12-13-29(3)24(26)10-11-25(29)32/h8-9,18-19,23-26,32H,4-7,10-17,31H2,1-3H3/t19-,23-,24+,25+,26-,29+,36?/m1/s1.

What are the key properties of [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate?

[(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate has a molecular weight of 521.74 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,13S,14S,17S)-7-[3-(4-fluorobutylsulfinyl)propyl]-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-amino-2-methylpropanoate is sourced from PubChem (CID 157212822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).