ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate

C39H66O4Si2 — CID 91251284

About ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate

ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate (PubChem CID 91251284) has the molecular formula C39H66O4Si2 and a molecular weight of 655.13 g/mol. Its IUPAC name is ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
• PubChem CID: 91251284
• Molecular Formula: C39H66O4Si2
• Molecular Weight: 655.13 g/mol
• Exact Mass: 654.45
• IUPAC Name: ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate
• SMILES: CCOC(=O)C=CC[C@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H66O4Si2/c1-15-41-35(40)18-16-17-27(2)31-21-22-32-30-20-19-28-25-29(42-44(11,12)36(3,4)5)26-34(43-45(13,14)37(6,7)8)39(28,10)33(30)23-24-38(31,32)9/h16,18-21,27,29,32-34H,15,17,22-26H2,1-14H3/t27-,29+,32-,33-,34-,38+,39-/m0/s1
• InChIKey: OFWSBPSDFNSPGG-NPCFOWJXSA-N
• XLogP: 10.94
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.13
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate?

The IUPAC name of ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate (CID 91251284) is ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate.

What is the SMILES notation for ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate?

The canonical SMILES for ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate is CCOC(=O)C=CC[C@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate?

The InChIKey is OFWSBPSDFNSPGG-NPCFOWJXSA-N. The full InChI is InChI=1S/C39H66O4Si2/c1-15-41-35(40)18-16-17-27(2)31-21-22-32-30-20-19-28-25-29(42-44(11,12)36(3,4)5)26-34(43-45(13,14)37(6,7)8)39(28,10)33(30)23-24-38(31,32)9/h16,18-21,27,29,32-34H,15,17,22-26H2,1-14H3/t27-,29+,32-,33-,34-,38+,39-/m0/s1.

What are the key properties of ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate?

ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate has a molecular weight of 655.13 g/mol, XLogP of 10.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[(1S,3R,9S,10R,13S,14S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-2-enoate is sourced from PubChem (CID 91251284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).