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

C34H58N2O5Si — CID 174147695

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

4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate (PubChem CID 174147695) has the molecular formula C34H58N2O5Si and a molecular weight of 602.93 g/mol. Its IUPAC name is 4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate
• PubChem CID: 174147695
• Molecular Formula: C34H58N2O5Si
• Molecular Weight: 602.93 g/mol
• Exact Mass: 602.41
• IUPAC Name: 4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate
• SMILES: COC(=O)N1CCN(C(=O)O[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5CC(O[Si](C)(C)C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
• InChI: InChI=1S/C34H58N2O5Si/c1-23(40-31(38)36-20-18-35(19-21-36)30(37)39-7)27-12-13-28-26-11-10-24-22-25(41-42(8,9)32(2,3)4)14-16-33(24,5)29(26)15-17-34(27,28)6/h10,23,25-29H,11-22H2,1-9H3/t23-,25?,26-,27+,28-,29-,33-,34+/m0/s1
• InChIKey: BNUNSRPBFGVRRK-YGEGKALJSA-N
• XLogP: 7.86
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.93
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate?

The IUPAC name of 4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate (CID 174147695) is 4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate.

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

The canonical SMILES for 4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate is COC(=O)N1CCN(C(=O)O[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5CC(O[Si](C)(C)C(C)(C)C)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.

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

The InChIKey is BNUNSRPBFGVRRK-YGEGKALJSA-N. The full InChI is InChI=1S/C34H58N2O5Si/c1-23(40-31(38)36-20-18-35(19-21-36)30(37)39-7)27-12-13-28-26-11-10-24-22-25(41-42(8,9)32(2,3)4)14-16-33(24,5)29(26)15-17-34(27,28)6/h10,23,25-29H,11-22H2,1-9H3/t23-,25?,26-,27+,28-,29-,33-,34+/m0/s1.

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

4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate has a molecular weight of 602.93 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(1S)-1-[(8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 1-O-methyl piperazine-1,4-dicarboxylate is sourced from PubChem (CID 174147695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).