methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C31H52O3Si — CID 167996389

About methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 167996389) has the molecular formula C31H52O3Si and a molecular weight of 500.84 g/mol. Its IUPAC name is methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 167996389
• Molecular Formula: C31H52O3Si
• Molecular Weight: 500.84 g/mol
• Exact Mass: 500.37
• IUPAC Name: methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CCC(C)C1CCC2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C
• InChI: InChI=1S/C31H52O3Si/c1-21(10-15-28(32)33-7)25-13-14-26-24-12-11-22-20-23(34-35(8,9)29(2,3)4)16-18-30(22,5)27(24)17-19-31(25,26)6/h11-12,21,23,25-27H,10,13-20H2,1-9H3
• InChIKey: FYIGZTWCDLZWHA-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.84
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 167996389) is methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)C1CCC2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C.

What is the InChIKey of methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is FYIGZTWCDLZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O3Si/c1-21(10-15-28(32)33-7)25-13-14-26-24-12-11-22-20-23(34-35(8,9)29(2,3)4)16-18-30(22,5)27(24)17-19-31(25,26)6/h11-12,21,23,25-27H,10,13-20H2,1-9H3.

What are the key properties of methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 500.84 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 167996389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).