ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate

C54H76O4Si — CID 10605436

About ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate

ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate (PubChem CID 10605436) has the molecular formula C54H76O4Si and a molecular weight of 817.28 g/mol. Its IUPAC name is ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate.

Molecular Properties

• Compound Name: ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate
• PubChem CID: 10605436
• Molecular Formula: C54H76O4Si
• Molecular Weight: 817.28 g/mol
• Exact Mass: 816.55
• IUPAC Name: ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate
• SMILES: CCOC(=O)C(CC(C)C)C[C@@H](OCc1ccccc1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C54H76O4Si/c1-10-56-51(55)41(34-38(2)3)35-50(57-37-40-20-14-11-15-21-40)39(4)47-28-29-48-46-27-26-42-36-43(30-32-53(42,8)49(46)31-33-54(47,48)9)58-59(52(5,6)7,44-22-16-12-17-23-44)45-24-18-13-19-25-45/h11-26,38-39,41,43,46-50H,10,27-37H2,1-9H3/t39-,41?,43-,46-,47+,48-,49-,50+,53-,54+/m0/s1
• InChIKey: XJAVBYOBOHVATC-RSSDFKNHSA-N
• XLogP: 12.35
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.28
LogP ≤ 5	12.35
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate?

The IUPAC name of ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate (CID 10605436) is ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate.

What is the SMILES notation for ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate?

The canonical SMILES for ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate is CCOC(=O)C(CC(C)C)C[C@@H](OCc1ccccc1)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate?

The InChIKey is XJAVBYOBOHVATC-RSSDFKNHSA-N. The full InChI is InChI=1S/C54H76O4Si/c1-10-56-51(55)41(34-38(2)3)35-50(57-37-40-20-14-11-15-21-40)39(4)47-28-29-48-46-27-26-42-36-43(30-32-53(42,8)49(46)31-33-54(47,48)9)58-59(52(5,6)7,44-22-16-12-17-23-44)45-24-18-13-19-25-45/h11-26,38-39,41,43,46-50H,10,27-37H2,1-9H3/t39-,41?,43-,46-,47+,48-,49-,50+,53-,54+/m0/s1.

What are the key properties of ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate?

ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate has a molecular weight of 817.28 g/mol, XLogP of 12.35, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4R,5S)-5-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-methylpropyl)-4-phenylmethoxyhexanoate is sourced from PubChem (CID 10605436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).