methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate

C28H48O4Si — CID 77271373

About methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate

methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 77271373) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

• Compound Name: methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
• PubChem CID: 77271373
• Molecular Formula: C28H48O4Si
• Molecular Weight: 476.77 g/mol
• Exact Mass: 476.33
• IUPAC Name: methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
• SMILES: COC(=O)CCC(C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H48O4Si/c1-18(8-11-25(30)31-4)21-9-10-22-26-23(13-15-28(21,22)3)27(2)14-12-20(32-33(5,6)7)16-19(27)17-24(26)29/h18-23,26H,8-17H2,1-7H3
• InChIKey: FYICTKZKCGJHMG-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.77
LogP ≤ 5	6.63
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 methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?

The IUPAC name of methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate (CID 77271373) is methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.

What is the SMILES notation for methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?

The canonical SMILES for methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate is COC(=O)CCC(C)C1CCC2C3C(=O)CC4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C.

What is the InChIKey of methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?

The InChIKey is FYICTKZKCGJHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-18(8-11-25(30)31-4)21-9-10-22-26-23(13-15-28(21,22)3)27(2)14-12-20(32-33(5,6)7)16-19(27)17-24(26)29/h18-23,26H,8-17H2,1-7H3.

What are the key properties of methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?

methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 476.77 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 77271373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).