2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C39H62O5Si — CID 141497830

About 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141497830) has the molecular formula C39H62O5Si and a molecular weight of 639.01 g/mol. Its IUPAC name is 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 141497830
• Molecular Formula: C39H62O5Si
• Molecular Weight: 639.01 g/mol
• Exact Mass: 638.44
• IUPAC Name: 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC[Si](C)(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](OCc3ccc(OC)cc3)C[C@@H]12
• InChI: InChI=1S/C39H62O5Si/c1-9-30-34-24-29(44-25-27-11-13-28(42-5)14-12-27)18-20-39(34,4)33-19-21-38(3)31(15-16-32(38)36(33)37(30)41)26(2)10-17-35(40)43-22-23-45(6,7)8/h11-14,26,29-34,36H,9-10,15-25H2,1-8H3/t26-,29-,30-,31-,32+,33+,34+,36+,38-,39-/m1/s1
• InChIKey: NCKIQNXLQZPLFD-IYRGRLSRSA-N
• XLogP: 9.35
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.01
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 141497830) is 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC[Si](C)(C)C)CC[C@@H]23)[C@@]2(C)CC[C@@H](OCc3ccc(OC)cc3)C[C@@H]12.

What is the InChIKey of 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is NCKIQNXLQZPLFD-IYRGRLSRSA-N. The full InChI is InChI=1S/C39H62O5Si/c1-9-30-34-24-29(44-25-27-11-13-28(42-5)14-12-27)18-20-39(34,4)33-19-21-38(3)31(15-16-32(38)36(33)37(30)41)26(2)10-17-35(40)43-22-23-45(6,7)8/h11-14,26,29-34,36H,9-10,15-25H2,1-8H3/t26-,29-,30-,31-,32+,33+,34+,36+,38-,39-/m1/s1.

What are the key properties of 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 639.01 g/mol, XLogP of 9.35, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141497830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).