[(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C24H32O5S — CID 22815614

About [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 22815614) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 22815614
• Molecular Formula: C24H32O5S
• Molecular Weight: 432.58 g/mol
• Exact Mass: 432.20
• IUPAC Name: [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=S)OO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C24H32O5S/c1-5-20(26)28-24(21(30)29-27)14(2)12-19-17-7-6-15-13-16(25)8-10-22(15,3)18(17)9-11-23(19,24)4/h8,10,13-14,17-19,27H,5-7,9,11-12H2,1-4H3/t14-,17+,18-,19-,22-,23-,24-/m0/s1
• InChIKey: JZPXKUUFAKMSLS-HOFPXMEUSA-N
• XLogP: 5.05
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 22815614) is [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

What is the SMILES notation for [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=S)OO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is JZPXKUUFAKMSLS-HOFPXMEUSA-N. The full InChI is InChI=1S/C24H32O5S/c1-5-20(26)28-24(21(30)29-27)14(2)12-19-17-7-6-15-13-16(25)8-10-22(15,3)18(17)9-11-23(19,24)4/h8,10,13-14,17-19,27H,5-7,9,11-12H2,1-4H3/t14-,17+,18-,19-,22-,23-,24-/m0/s1.

What are the key properties of [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?

[(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 432.58 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,16S,17R)-17-hydroperoxycarbothioyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 22815614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).