[(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

C23H36O3 — CID 124911001

About [(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate

[(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 124911001) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

• Compound Name: [(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• PubChem CID: 124911001
• Molecular Formula: C23H36O3
• Molecular Weight: 360.54 g/mol
• Exact Mass: 360.27
• IUPAC Name: [(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1C(C)=O
• InChI: InChI=1S/C23H36O3/c1-14(24)21-20(26-15(2)25)13-19-17-9-8-16-7-5-6-11-22(16,3)18(17)10-12-23(19,21)4/h16-21H,5-13H2,1-4H3/t16-,17+,18-,19-,20+,21-,22+,23-/m1/s1
• InChIKey: GIYJTJPCTWLLOH-IXRCNCIKSA-N
• XLogP: 5.17
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate (CID 124911001) is [(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.

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

The canonical SMILES for [(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1C(C)=O.

What is the InChIKey of [(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate?

The InChIKey is GIYJTJPCTWLLOH-IXRCNCIKSA-N. The full InChI is InChI=1S/C23H36O3/c1-14(24)21-20(26-15(2)25)13-19-17-9-8-16-7-5-6-11-22(16,3)18(17)10-12-23(19,21)4/h16-21H,5-13H2,1-4H3/t16-,17+,18-,19-,20+,21-,22+,23-/m1/s1.

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

[(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 360.54 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8S,9R,10S,13R,14R,16S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 124911001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).