[(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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

C49H76O9Si — CID 25191174

IUPAC[(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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](CCCOCc5ccccc5)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/C49H76O9Si/c1-33(2)59(34(3)4,35(5)6)58-39-24-17-25-45-49(10,57-44(39)32-53-47(50)48(7,8)9)29-43-40(55-45)28-42-46(56-43)41(52-31-37-21-15-12-16-22-37)27-38(54-42)23-18-26-51-30-36-19-13-11-14-20-36/h11-16,19-22,33-35,38-46H,17-18,23-32H2,1-10H3/t38-,39+,40+,41+,42-,43-,44-,45-,46+,49+/m1/s1
InChIKeyQFSLSCXMCOLYKH-VYEJHHFXSA-N
MW837.22 g/mol
LogP10.52
Rot. Bonds16

About [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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 25191174) has the molecular formula C49H76O9Si and a molecular weight of 837.22 g/mol. Its IUPAC name is [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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 CID25191174
Molecular FormulaC49H76O9Si
Molecular Weight837.22 g/mol
Exact Mass836.53
IUPAC Name[(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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](CCCOCc5ccccc5)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/C49H76O9Si/c1-33(2)59(34(3)4,35(5)6)58-39-24-17-25-45-49(10,57-44(39)32-53-47(50)48(7,8)9)29-43-40(55-45)28-42-46(56-43)41(52-31-37-21-15-12-16-22-37)27-38(54-42)23-18-26-51-30-36-19-13-11-14-20-36/h11-16,19-22,33-35,38-46H,17-18,23-32H2,1-10H3/t38-,39+,40+,41+,42-,43-,44-,45-,46+,49+/m1/s1
InChIKeyQFSLSCXMCOLYKH-VYEJHHFXSA-N
XLogP10.52
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.22
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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 25191174) is [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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](CCCOCc5ccccc5)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,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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 QFSLSCXMCOLYKH-VYEJHHFXSA-N. The full InChI is InChI=1S/C49H76O9Si/c1-33(2)59(34(3)4,35(5)6)58-39-24-17-25-45-49(10,57-44(39)32-53-47(50)48(7,8)9)29-43-40(55-45)28-42-46(56-43)41(52-31-37-21-15-12-16-22-37)27-38(54-42)23-18-26-51-30-36-19-13-11-14-20-36/h11-16,19-22,33-35,38-46H,17-18,23-32H2,1-10H3/t38-,39+,40+,41+,42-,43-,44-,45-,46+,49+/m1/s1.
What are the key properties of [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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 837.22 g/mol, XLogP of 10.52, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-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 25191174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).