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

C42H66F3NO4Si — CID 138973288

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

benzyl 4-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate (PubChem CID 138973288) has the molecular formula C42H66F3NO4Si and a molecular weight of 734.07 g/mol. Its IUPAC name is benzyl 4-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate.

Molecular Properties

• Compound Name: benzyl 4-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
• PubChem CID: 138973288
• Molecular Formula: C42H66F3NO4Si
• Molecular Weight: 734.07 g/mol
• Exact Mass: 733.47
• IUPAC Name: benzyl 4-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
• SMILES: CC(CCCNC(=O)C(F)(F)F)(CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C42H66F3NO4Si/c1-38(2,3)51(7,8)50-31-19-24-40(5)30(27-31)15-16-32-33-17-18-35(41(33,6)25-20-34(32)40)39(4,22-12-26-46-37(48)42(43,44)45)23-21-36(47)49-28-29-13-10-9-11-14-29/h9-11,13-14,30-35H,12,15-28H2,1-8H3,(H,46,48)/t30-,31-,32+,33+,34+,35-,39?,40+,41+/m1/s1
• InChIKey: HDUCNLDDAUIQIC-FDLPUKRKSA-N
• XLogP: 11.02
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.07
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate (CID 138973288) is benzyl 4-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate.

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

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

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

The InChIKey is HDUCNLDDAUIQIC-FDLPUKRKSA-N. The full InChI is InChI=1S/C42H66F3NO4Si/c1-38(2,3)51(7,8)50-31-19-24-40(5)30(27-31)15-16-32-33-17-18-35(41(33,6)25-20-34(32)40)39(4,22-12-26-46-37(48)42(43,44)45)23-21-36(47)49-28-29-13-10-9-11-14-29/h9-11,13-14,30-35H,12,15-28H2,1-8H3,(H,46,48)/t30-,31-,32+,33+,34+,35-,39?,40+,41+/m1/s1.

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

benzyl 4-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate has a molecular weight of 734.07 g/mol, XLogP of 11.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate is sourced from PubChem (CID 138973288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).