2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol

C28H50O2Si — CID 14256828

About 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol

2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (PubChem CID 14256828) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

Molecular Properties

• Compound Name: 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• PubChem CID: 14256828
• Molecular Formula: C28H50O2Si
• Molecular Weight: 446.79 g/mol
• Exact Mass: 446.36
• IUPAC Name: 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• SMILES: CC(CO)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H50O2Si/c1-19(18-29)23-11-12-24-22-10-9-20-17-21(30-31(7,8)26(2,3)4)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,19,21-25,29H,10-18H2,1-8H3
• InChIKey: ZKHKDZHKGDTPLD-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.79
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (CID 14256828) is 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is CC(CO)C1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The InChIKey is ZKHKDZHKGDTPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2Si/c1-19(18-29)23-11-12-24-22-10-9-20-17-21(30-31(7,8)26(2,3)4)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,19,21-25,29H,10-18H2,1-8H3.

What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol has a molecular weight of 446.79 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is sourced from PubChem (CID 14256828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).