(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione

C21H28O4 — CID 54349536

About (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione (PubChem CID 54349536) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione
• PubChem CID: 54349536
• Molecular Formula: C21H28O4
• Molecular Weight: 344.45 g/mol
• Exact Mass: 344.20
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C(=O)C(=O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C21H28O4/c1-11(22)13-6-7-14-12-4-5-16-19(25)17(23)10-18(24)21(16,3)15(12)8-9-20(13,14)2/h12-16H,4-10H2,1-3H3/t12-,13+,14-,15-,16?,20+,21+/m0/s1
• InChIKey: UETFLFNIYZAKJY-RSESECKLSA-N
• XLogP: 3.16
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.45
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione (CID 54349536) is (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione.

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

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C(=O)C(=O)CC(=O)[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is UETFLFNIYZAKJY-RSESECKLSA-N. The full InChI is InChI=1S/C21H28O4/c1-11(22)13-6-7-14-12-4-5-16-19(25)17(23)10-18(24)21(16,3)15(12)8-9-20(13,14)2/h12-16H,4-10H2,1-3H3/t12-,13+,14-,15-,16?,20+,21+/m0/s1.

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

(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione has a molecular weight of 344.45 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione is sourced from PubChem (CID 54349536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).