[(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate

C47H72O9Si — CID 134927846

IUPAC[(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](O[C@@H]1CCC[C@H]2O[C@H]3C[C@H]4O[C@H](COCc5ccccc5)C[C@H](OCc5ccccc5)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1COC(=O)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C47H72O9Si/c1-31(2)57(32(3)4,33(5)6)56-37-22-17-23-43-47(10,55-42(37)30-51-45(48)46(7,8)9)26-41-38(53-43)25-40-44(54-41)39(50-28-35-20-15-12-16-21-35)24-36(52-40)29-49-27-34-18-13-11-14-19-34/h11-16,18-21,31-33,36-44H,17,22-30H2,1-10H3/t36-,37+,38-,39-,40+,41+,42+,43+,44-,47-/m0/s1
InChIKeyPUHCZNTZFCGAQZ-CDEJROLISA-N
MW809.17 g/mol
LogP9.74
Rot. Bonds14

About [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate

[(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134927846) has the molecular formula C47H72O9Si and a molecular weight of 809.17 g/mol. Its IUPAC name is [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate
PubChem CID134927846
Molecular FormulaC47H72O9Si
Molecular Weight809.17 g/mol
Exact Mass808.49
IUPAC Name[(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[Si](O[C@@H]1CCC[C@H]2O[C@H]3C[C@H]4O[C@H](COCc5ccccc5)C[C@H](OCc5ccccc5)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1COC(=O)C(C)(C)C)(C(C)C)C(C)C
InChIInChI=1S/C47H72O9Si/c1-31(2)57(32(3)4,33(5)6)56-37-22-17-23-43-47(10,55-42(37)30-51-45(48)46(7,8)9)26-41-38(53-43)25-40-44(54-41)39(50-28-35-20-15-12-16-21-35)24-36(52-40)29-49-27-34-18-13-11-14-19-34/h11-16,18-21,31-33,36-44H,17,22-30H2,1-10H3/t36-,37+,38-,39-,40+,41+,42+,43+,44-,47-/m0/s1
InChIKeyPUHCZNTZFCGAQZ-CDEJROLISA-N
XLogP9.74
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.17
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate (CID 134927846) is [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate is CC(C)[Si](O[C@@H]1CCC[C@H]2O[C@H]3C[C@H]4O[C@H](COCc5ccccc5)C[C@H](OCc5ccccc5)[C@@H]4O[C@@H]3C[C@]2(C)O[C@@H]1COC(=O)C(C)(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PUHCZNTZFCGAQZ-CDEJROLISA-N. The full InChI is InChI=1S/C47H72O9Si/c1-31(2)57(32(3)4,33(5)6)56-37-22-17-23-43-47(10,55-42(37)30-51-45(48)46(7,8)9)26-41-38(53-43)25-40-44(54-41)39(50-28-35-20-15-12-16-21-35)24-36(52-40)29-49-27-34-18-13-11-14-19-34/h11-16,18-21,31-33,36-44H,17,22-30H2,1-10H3/t36-,37+,38-,39-,40+,41+,42+,43+,44-,47-/m0/s1.
What are the key properties of [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate?
[(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 809.17 g/mol, XLogP of 9.74, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7R,8R,10S,12R,14S,15S,17S,19R)-10-methyl-15-phenylmethoxy-17-(phenylmethoxymethyl)-7-tri(propan-2-yl)silyloxy-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosan-8-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134927846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).