methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

C47H83NO5Si — CID 59899107

IUPACmethyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCCCCN(CC)Cc1ccc(CC[Si](O[C@@H]2CC(=O)[C@H](CCCCCCC(=O)OC)[C@H]2/C=C/CC(C)(O)CCCC)(C(C)C)C(C)C)cc1
InChIInChI=1S/C47H83NO5Si/c1-10-13-15-16-19-22-34-48(12-3)37-41-29-27-40(28-30-41)31-35-54(38(4)5,39(6)7)53-45-36-44(49)42(24-20-17-18-21-26-46(50)52-9)43(45)25-23-33-47(8,51)32-14-11-2/h23,25,27-30,38-39,42-43,45,51H,10-22,24,26,31-37H2,1-9H3/b25-23+/t42-,43-,45-,47?/m1/s1
InChIKeyJMTFOHHQCUDTGG-OWGPTHMSSA-N
MW770.27 g/mol
LogP12.17
Rot. Bonds30

About methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 59899107) has the molecular formula C47H83NO5Si and a molecular weight of 770.27 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID59899107
Molecular FormulaC47H83NO5Si
Molecular Weight770.27 g/mol
Exact Mass769.60
IUPAC Namemethyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCCCCCN(CC)Cc1ccc(CC[Si](O[C@@H]2CC(=O)[C@H](CCCCCCC(=O)OC)[C@H]2/C=C/CC(C)(O)CCCC)(C(C)C)C(C)C)cc1
InChIInChI=1S/C47H83NO5Si/c1-10-13-15-16-19-22-34-48(12-3)37-41-29-27-40(28-30-41)31-35-54(38(4)5,39(6)7)53-45-36-44(49)42(24-20-17-18-21-26-46(50)52-9)43(45)25-23-33-47(8,51)32-14-11-2/h23,25,27-30,38-39,42-43,45,51H,10-22,24,26,31-37H2,1-9H3/b25-23+/t42-,43-,45-,47?/m1/s1
InChIKeyJMTFOHHQCUDTGG-OWGPTHMSSA-N
XLogP12.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.27
LogP ≤ 512.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 59899107) is methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCCCCCN(CC)Cc1ccc(CC[Si](O[C@@H]2CC(=O)[C@H](CCCCCCC(=O)OC)[C@H]2/C=C/CC(C)(O)CCCC)(C(C)C)C(C)C)cc1.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is JMTFOHHQCUDTGG-OWGPTHMSSA-N. The full InChI is InChI=1S/C47H83NO5Si/c1-10-13-15-16-19-22-34-48(12-3)37-41-29-27-40(28-30-41)31-35-54(38(4)5,39(6)7)53-45-36-44(49)42(24-20-17-18-21-26-46(50)52-9)43(45)25-23-33-47(8,51)32-14-11-2/h23,25,27-30,38-39,42-43,45,51H,10-22,24,26,31-37H2,1-9H3/b25-23+/t42-,43-,45-,47?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 770.27 g/mol, XLogP of 12.17, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-[2-[4-[[ethyl(octyl)amino]methyl]phenyl]ethyl-di(propan-2-yl)silyl]oxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 59899107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).