13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C25H44O3Si2 — CID 594061

About 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 594061) has the molecular formula C25H44O3Si2 and a molecular weight of 448.80 g/mol. Its IUPAC name is 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 594061
• Molecular Formula: C25H44O3Si2
• Molecular Weight: 448.80 g/mol
• Exact Mass: 448.28
• IUPAC Name: 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC12CCC3C(CC=C4CC(O[Si](C)(C)C)CCC43CO[Si](C)(C)C)C1CCC2=O
• InChI: InChI=1S/C25H44O3Si2/c1-24-14-13-22-20(21(24)10-11-23(24)26)9-8-18-16-19(28-30(5,6)7)12-15-25(18,22)17-27-29(2,3)4/h8,19-22H,9-17H2,1-7H3
• InChIKey: NCZRIJGJRHTSTQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.80
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 594061) is 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC12CCC3C(CC=C4CC(O[Si](C)(C)C)CCC43CO[Si](C)(C)C)C1CCC2=O.

What is the InChIKey of 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is NCZRIJGJRHTSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3Si2/c1-24-14-13-22-20(21(24)10-11-23(24)26)9-8-18-16-19(28-30(5,6)7)12-15-25(18,22)17-27-29(2,3)4/h8,19-22H,9-17H2,1-7H3.

What are the key properties of 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 448.80 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-3-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 594061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).