(8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C23H34O2S — CID 57235062

About (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57235062) has the molecular formula C23H34O2S and a molecular weight of 374.59 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 57235062
• Molecular Formula: C23H34O2S
• Molecular Weight: 374.59 g/mol
• Exact Mass: 374.23
• IUPAC Name: (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: CCSCCC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C23H34O2S/c1-3-26-14-4-11-23-13-9-17(24)15-16(23)5-6-18-19-7-8-21(25)22(19,2)12-10-20(18)23/h15,18-20H,3-14H2,1-2H3/t18-,19-,20+,22-,23-/m0/s1
• InChIKey: BECYCUFQSZIBJK-GDXKHXNESA-N
• XLogP: 5.60
• TPSA: 34.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.59
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 57235062) is (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CCSCCC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is BECYCUFQSZIBJK-GDXKHXNESA-N. The full InChI is InChI=1S/C23H34O2S/c1-3-26-14-4-11-23-13-9-17(24)15-16(23)5-6-18-19-7-8-21(25)22(19,2)12-10-20(18)23/h15,18-20H,3-14H2,1-2H3/t18-,19-,20+,22-,23-/m0/s1.

What are the key properties of (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

(8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 374.59 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,13S,14S)-10-(3-ethylsulfanylpropyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57235062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).