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

C28H48O3Si — CID 124903415

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

1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 124903415) has the molecular formula C28H48O3Si and a molecular weight of 460.78 g/mol. Its IUPAC name is 1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 124903415
• Molecular Formula: C28H48O3Si
• Molecular Weight: 460.78 g/mol
• Exact Mass: 460.34
• IUPAC Name: 1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CO[C@@H]1C[C@@H]2[C@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1C(C)=O
• InChI: InChI=1S/C28H48O3Si/c1-18(29)25-24(30-7)17-23-21-11-10-19-16-20(31-32(8,9)26(2,3)4)12-14-27(19,5)22(21)13-15-28(23,25)6/h10,20-25H,11-17H2,1-9H3/t20-,21-,22+,23+,24+,25+,27-,28+/m0/s1
• InChIKey: KUJXAJMABXMSCW-GGDFWIAUSA-N
• XLogP: 7.17
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.78
LogP ≤ 5	7.17
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 1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 124903415) is 1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

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

The canonical SMILES for 1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CO[C@@H]1C[C@@H]2[C@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1C(C)=O.

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

The InChIKey is KUJXAJMABXMSCW-GGDFWIAUSA-N. The full InChI is InChI=1S/C28H48O3Si/c1-18(29)25-24(30-7)17-23-21-11-10-19-16-20(31-32(8,9)26(2,3)4)12-14-27(19,5)22(21)13-15-28(23,25)6/h10,20-25H,11-17H2,1-9H3/t20-,21-,22+,23+,24+,25+,27-,28+/m0/s1.

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

1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 460.78 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,8R,9R,10R,13R,14R,16R,17S)-3-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 124903415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).