2-[(3S,10R,13R)-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]propan-1-ol

C28H48O2Si — CID 164929820

About 2-[(3S,10R,13R)-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]propan-1-ol

2-[(3S,10R,13R)-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]propan-1-ol (PubChem CID 164929820) has the molecular formula C28H48O2Si and a molecular weight of 444.78 g/mol. Its IUPAC name is 2-[(3S,10R,13R)-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]propan-1-ol.

Molecular Properties

• Compound Name: 2-[(3S,10R,13R)-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]propan-1-ol
• PubChem CID: 164929820
• Molecular Formula: C28H48O2Si
• Molecular Weight: 444.78 g/mol
• Exact Mass: 444.34
• IUPAC Name: 2-[(3S,10R,13R)-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]propan-1-ol
• SMILES: CC(CO)C1CCC2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C28H48O2Si/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/h9-10,19,21,23-25,29H,11-18H2,1-8H3/t19?,21-,23?,24?,25?,27-,28+/m0/s1
• InChIKey: RFUHMRHFPKPZLN-AOPKTTHXSA-N
• XLogP: 7.50
• 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	444.78
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,10R,13R)-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]propan-1-ol?

The IUPAC name of 2-[(3S,10R,13R)-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]propan-1-ol (CID 164929820) is 2-[(3S,10R,13R)-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]propan-1-ol.

What is the SMILES notation for 2-[(3S,10R,13R)-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]propan-1-ol?

The canonical SMILES for 2-[(3S,10R,13R)-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]propan-1-ol is CC(CO)C1CCC2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[(3S,10R,13R)-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]propan-1-ol?

The InChIKey is RFUHMRHFPKPZLN-AOPKTTHXSA-N. The full InChI is InChI=1S/C28H48O2Si/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/h9-10,19,21,23-25,29H,11-18H2,1-8H3/t19?,21-,23?,24?,25?,27-,28+/m0/s1.

What are the key properties of 2-[(3S,10R,13R)-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]propan-1-ol?

2-[(3S,10R,13R)-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]propan-1-ol has a molecular weight of 444.78 g/mol, XLogP of 7.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,10R,13R)-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]propan-1-ol is sourced from PubChem (CID 164929820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).