(17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate

C27H44O4Si — CID 588439

About (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate

(17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 588439) has the molecular formula C27H44O4Si and a molecular weight of 460.73 g/mol. Its IUPAC name is (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

• Compound Name: (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate
• PubChem CID: 588439
• Molecular Formula: C27H44O4Si
• Molecular Weight: 460.73 g/mol
• Exact Mass: 460.30
• IUPAC Name: (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate
• SMILES: CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC21C
• InChI: InChI=1S/C27H44O4Si/c1-17-15-21-22(25(4)12-9-20(16-24(17)25)31-32(6,7)8)10-13-26(5)23(21)11-14-27(26,18(2)28)30-19(3)29/h16-17,21-24H,9-15H2,1-8H3
• InChIKey: UMPLUGIALJGMDA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.73
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate?

The IUPAC name of (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate (CID 588439) is (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate.

What is the SMILES notation for (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate?

The canonical SMILES for (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate is CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC21C.

What is the InChIKey of (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate?

The InChIKey is UMPLUGIALJGMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O4Si/c1-17-15-21-22(25(4)12-9-20(16-24(17)25)31-32(6,7)8)10-13-26(5)23(21)11-14-27(26,18(2)28)30-19(3)29/h16-17,21-24H,9-15H2,1-8H3.

What are the key properties of (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate?

(17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 460.73 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (17-acetyl-6,10,13-trimethyl-3-trimethylsilyloxy-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 588439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).