17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C26H33F2NO7S — CID 175867637

About 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 175867637) has the molecular formula C26H33F2NO7S and a molecular weight of 541.61 g/mol. Its IUPAC name is 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 175867637
• Molecular Formula: C26H33F2NO7S
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.19
• IUPAC Name: 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: CC(=O)N[C@@H](CS)C(=O)OC1(C(=O)O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
• InChI: InChI=1S/C26H33F2NO7S/c1-12-7-15-16-9-18(27)17-8-14(31)5-6-23(17,3)25(16,28)20(32)10-24(15,4)26(12,22(34)35)36-21(33)19(11-37)29-13(2)30/h5-6,8,12,15-16,18-20,32,37H,7,9-11H2,1-4H3,(H,29,30)(H,34,35)/t12?,15?,16?,18?,19-,20?,23?,24?,25?,26?/m0/s1
• InChIKey: QWAJLXCFWIZBCV-KRBARTTOSA-N
• XLogP: 2.35
• TPSA: 130.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 175867637) is 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CC(=O)N[C@@H](CS)C(=O)OC1(C(=O)O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C.

What is the InChIKey of 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is QWAJLXCFWIZBCV-KRBARTTOSA-N. The full InChI is InChI=1S/C26H33F2NO7S/c1-12-7-15-16-9-18(27)17-8-14(31)5-6-23(17,3)25(16,28)20(32)10-24(15,4)26(12,22(34)35)36-21(33)19(11-37)29-13(2)30/h5-6,8,12,15-16,18-20,32,37H,7,9-11H2,1-4H3,(H,29,30)(H,34,35)/t12?,15?,16?,18?,19-,20?,23?,24?,25?,26?/m0/s1.

What are the key properties of 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 541.61 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[(2R)-2-acetamido-3-sulfanylpropanoyl]oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 175867637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).