(2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal

C27H40O2Si — CID 11281713

About (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal

(2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal (PubChem CID 11281713) has the molecular formula C27H40O2Si and a molecular weight of 424.70 g/mol. Its IUPAC name is (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal.

Molecular Properties

• Compound Name: (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal
• PubChem CID: 11281713
• Molecular Formula: C27H40O2Si
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.28
• IUPAC Name: (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal
• SMILES: C[C@H](C=O)C1=CC[C@H]2[C@@H]3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H40O2Si/c1-18(17-28)24-12-13-25-23-10-8-19-16-20(29-30(6,7)26(2,3)4)9-11-21(19)22(23)14-15-27(24,25)5/h9,11-12,16-18,22-23,25H,8,10,13-15H2,1-7H3/t18-,22-,23-,25+,27-/m1/s1
• InChIKey: GNLKWPQCJDYGLG-MPMXGWRYSA-N
• XLogP: 7.30
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal?

The IUPAC name of (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal (CID 11281713) is (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal.

What is the SMILES notation for (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal?

The canonical SMILES for (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal is C[C@H](C=O)C1=CC[C@H]2[C@@H]3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal?

The InChIKey is GNLKWPQCJDYGLG-MPMXGWRYSA-N. The full InChI is InChI=1S/C27H40O2Si/c1-18(17-28)24-12-13-25-23-10-8-19-16-20(29-30(6,7)26(2,3)4)9-11-21(19)22(23)14-15-27(24,25)5/h9,11-12,16-18,22-23,25H,8,10,13-15H2,1-7H3/t18-,22-,23-,25+,27-/m1/s1.

What are the key properties of (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal?

(2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal has a molecular weight of 424.70 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]propanal is sourced from PubChem (CID 11281713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).