benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C39H59F3O6Si — CID 11093752

About benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 11093752) has the molecular formula C39H59F3O6Si and a molecular weight of 708.98 g/mol. Its IUPAC name is benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 11093752
• Molecular Formula: C39H59F3O6Si
• Molecular Weight: 708.98 g/mol
• Exact Mass: 708.40
• IUPAC Name: benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]12C
• InChI: InChI=1S/C39H59F3O6Si/c1-24(14-17-33(44)46-23-25-12-10-9-11-13-25)28-15-16-29-34-30(22-32(38(28,29)6)47-35(45)39(40,41)42)37(5)19-18-27(20-26(37)21-31(34)43)48-49(7,8)36(2,3)4/h9-13,24,26-32,34,43H,14-23H2,1-8H3/t24-,26+,27-,28-,29+,30+,31-,32+,34+,37+,38-/m1/s1
• InChIKey: ZQWWIOGQAWPBPY-ZPIVSBLESA-N
• XLogP: 9.25
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.98
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 11093752) is benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C(F)(F)F)[C@]12C.

What is the InChIKey of benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is ZQWWIOGQAWPBPY-ZPIVSBLESA-N. The full InChI is InChI=1S/C39H59F3O6Si/c1-24(14-17-33(44)46-23-25-12-10-9-11-13-25)28-15-16-29-34-30(22-32(38(28,29)6)47-35(45)39(40,41)42)37(5)19-18-27(20-26(37)21-31(34)43)48-49(7,8)36(2,3)4/h9-13,24,26-32,34,43H,14-23H2,1-8H3/t24-,26+,27-,28-,29+,30+,31-,32+,34+,37+,38-/m1/s1.

What are the key properties of benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 708.98 g/mol, XLogP of 9.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 11093752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).