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

C28H48O3Si — CID 88800864

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

(8S,9R,10S,13S,14S)-1,4,13,17-tetramethyl-3-oxo-17-triethylsilyloxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 88800864) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-1,4,13,17-tetramethyl-3-oxo-17-triethylsilyloxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: (8S,9R,10S,13S,14S)-1,4,13,17-tetramethyl-3-oxo-17-triethylsilyloxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• PubChem CID: 88800864
• Molecular Formula: C28H48O3Si
• Molecular Weight: 460.78 g/mol
• Exact Mass: 460.34
• IUPAC Name: (8S,9R,10S,13S,14S)-1,4,13,17-tetramethyl-3-oxo-17-triethylsilyloxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES: CC[Si](CC)(CC)OC1(C)CC[C@H]2[C@@H]3CCC4C(C)C(=O)CC(C)[C@]4(C=O)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C28H48O3Si/c1-8-32(9-2,10-3)31-27(7)16-14-23-21-11-12-22-20(5)25(30)17-19(4)28(22,18-29)24(21)13-15-26(23,27)6/h18-24H,8-17H2,1-7H3/t19?,20?,21-,22?,23-,24+,26-,27?,28-/m0/s1
• InChIKey: SCWLHEQNEDVMCZ-XPENSRBJSA-N
• XLogP: 7.05
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.78
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8S,9R,10S,13S,14S)-1,4,13,17-tetramethyl-3-oxo-17-triethylsilyloxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 88800864) is (8S,9R,10S,13S,14S)-1,4,13,17-tetramethyl-3-oxo-17-triethylsilyloxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

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

The canonical SMILES for (8S,9R,10S,13S,14S)-1,4,13,17-tetramethyl-3-oxo-17-triethylsilyloxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is CC[Si](CC)(CC)OC1(C)CC[C@H]2[C@@H]3CCC4C(C)C(=O)CC(C)[C@]4(C=O)[C@@H]3CC[C@@]21C.

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

The InChIKey is SCWLHEQNEDVMCZ-XPENSRBJSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-8-32(9-2,10-3)31-27(7)16-14-23-21-11-12-22-20(5)25(30)17-19(4)28(22,18-29)24(21)13-15-26(23,27)6/h18-24H,8-17H2,1-7H3/t19?,20?,21-,22?,23-,24+,26-,27?,28-/m0/s1.

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

(8S,9R,10S,13S,14S)-1,4,13,17-tetramethyl-3-oxo-17-triethylsilyloxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 460.78 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,13S,14S)-1,4,13,17-tetramethyl-3-oxo-17-triethylsilyloxy-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 88800864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).