(5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde

C21H34O — CID 164822332

About (5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde

(5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde (PubChem CID 164822332) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde.

Molecular Properties

• Compound Name: (5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
• PubChem CID: 164822332
• Molecular Formula: C21H34O
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.26
• IUPAC Name: (5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C=O
• InChI: InChI=1S/C21H34O/c1-3-15-8-10-19-17-9-7-16-6-4-5-12-20(16,2)18(17)11-13-21(15,19)14-22/h14-19H,3-13H2,1-2H3/t15-,16-,17+,18-,19-,20-,21-/m0/s1
• InChIKey: MSZGDMFMUIATIC-YQUGOWONSA-N
• XLogP: 5.62
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	302.50
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde (CID 164822332) is (5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde.

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

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

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

The InChIKey is MSZGDMFMUIATIC-YQUGOWONSA-N. The full InChI is InChI=1S/C21H34O/c1-3-15-8-10-19-17-9-7-16-6-4-5-12-20(16,2)18(17)11-13-21(15,19)14-22/h14-19H,3-13H2,1-2H3/t15-,16-,17+,18-,19-,20-,21-/m0/s1.

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

(5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde has a molecular weight of 302.50 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde is sourced from PubChem (CID 164822332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).