7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal

C34H54O3Si — CID 87695877

About 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal

7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal (PubChem CID 87695877) has the molecular formula C34H54O3Si and a molecular weight of 538.89 g/mol. Its IUPAC name is 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal.

Molecular Properties

• Compound Name: 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal
• PubChem CID: 87695877
• Molecular Formula: C34H54O3Si
• Molecular Weight: 538.89 g/mol
• Exact Mass: 538.38
• IUPAC Name: 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal
• SMILES: C=C[C@@]12CCc3cc(OC)ccc3[C@H]1[C@@H](CCCCCCC=O)C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
• InChI: InChI=1S/C34H54O3Si/c1-9-34-21-20-25-23-27(36-6)16-17-28(25)31(34)26(15-13-11-10-12-14-22-35)24-33(5)29(34)18-19-30(33)37-38(7,8)32(2,3)4/h9,16-17,22-23,26,29-31H,1,10-15,18-21,24H2,2-8H3/t26-,29+,30-,31+,33-,34-/m0/s1
• InChIKey: BRQTVBAMBOPFCO-CMLLYFSOSA-N
• XLogP: 9.26
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.89
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal?

The IUPAC name of 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal (CID 87695877) is 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal.

What is the SMILES notation for 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal?

The canonical SMILES for 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal is C=C[C@@]12CCc3cc(OC)ccc3[C@H]1[C@@H](CCCCCCC=O)C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12.

What is the InChIKey of 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal?

The InChIKey is BRQTVBAMBOPFCO-CMLLYFSOSA-N. The full InChI is InChI=1S/C34H54O3Si/c1-9-34-21-20-25-23-27(36-6)16-17-28(25)31(34)26(15-13-11-10-12-14-22-35)24-33(5)29(34)18-19-30(33)37-38(7,8)32(2,3)4/h9,16-17,22-23,26,29-31H,1,10-15,18-21,24H2,2-8H3/t26-,29+,30-,31+,33-,34-/m0/s1.

What are the key properties of 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal?

7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal has a molecular weight of 538.89 g/mol, XLogP of 9.26, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]heptanal is sourced from PubChem (CID 87695877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).