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

C22H32O4 — CID 11914871

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

[(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11914871) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 11914871
• Molecular Formula: C22H32O4
• Molecular Weight: 360.49 g/mol
• Exact Mass: 360.23
• IUPAC Name: [(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](C(C)=O)[C@H]4CC(=O)[C@H]32)C1
• InChI: InChI=1S/C22H32O4/c1-12(23)16-6-7-17-18-5-4-14-10-15(26-13(2)24)8-9-22(14,3)21(18)20(25)11-19(16)17/h14-19,21H,4-11H2,1-3H3/t14-,15-,16+,17+,18-,19+,21-,22-/m0/s1
• InChIKey: HZZDGGZKUCYCEM-RNZQLUTFSA-N
• XLogP: 3.95
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 11914871) is [(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H](C(C)=O)[C@H]4CC(=O)[C@H]32)C1.

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

The InChIKey is HZZDGGZKUCYCEM-RNZQLUTFSA-N. The full InChI is InChI=1S/C22H32O4/c1-12(23)16-6-7-17-18-5-4-14-10-15(26-13(2)24)8-9-22(14,3)21(18)20(25)11-19(16)17/h14-19,21H,4-11H2,1-3H3/t14-,15-,16+,17+,18-,19+,21-,22-/m0/s1.

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

[(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8S,9R,10S,13S,14S,17S)-17-acetyl-10-methyl-11-oxo-2,3,4,5,6,7,8,9,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11914871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).