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

C50H78O10Si — CID 134882513

IUPAC[(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-1-methoxy-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
SMILESCO[C@]12C[C@H]3O[C@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@@H]3O[C@@H]1C[C@]1(C)O[C@H](COC(=O)C(C)(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCC[C@H]1O2
InChIInChI=1S/C50H78O10Si/c1-34(2)61(35(3)4,36(5)6)60-40-25-18-26-44-49(10,58-43(40)33-55-47(51)48(7,8)9)30-45-50(52-11,59-44)29-42-46(57-45)41(54-32-38-22-16-13-17-23-38)28-39(56-42)24-19-27-53-31-37-20-14-12-15-21-37/h12-17,20-23,34-36,39-46H,18-19,24-33H2,1-11H3/t39-,40+,41+,42-,43-,44-,45-,46+,49+,50+/m1/s1
InChIKeyLXRPVANDIWRJAN-UKSDTZOESA-N
MW867.25 g/mol
LogP10.49
Rot. Bonds17

About [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-1-methoxy-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)-1-methoxy-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 134882513) has the molecular formula C50H78O10Si and a molecular weight of 867.25 g/mol. Its IUPAC name is [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-1-methoxy-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)-1-methoxy-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 CID134882513
Molecular FormulaC50H78O10Si
Molecular Weight867.25 g/mol
Exact Mass866.54
IUPAC Name[(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-1-methoxy-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
SMILESCO[C@]12C[C@H]3O[C@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@@H]3O[C@@H]1C[C@]1(C)O[C@H](COC(=O)C(C)(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCC[C@H]1O2
InChIInChI=1S/C50H78O10Si/c1-34(2)61(35(3)4,36(5)6)60-40-25-18-26-44-49(10,58-43(40)33-55-47(51)48(7,8)9)30-45-50(52-11,59-44)29-42-46(57-45)41(54-32-38-22-16-13-17-23-38)28-39(56-42)24-19-27-53-31-37-20-14-12-15-21-37/h12-17,20-23,34-36,39-46H,18-19,24-33H2,1-11H3/t39-,40+,41+,42-,43-,44-,45-,46+,49+,50+/m1/s1
InChIKeyLXRPVANDIWRJAN-UKSDTZOESA-N
XLogP10.49
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.25
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-1-methoxy-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)-1-methoxy-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)-1-methoxy-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 134882513) is [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-1-methoxy-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)-1-methoxy-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)-1-methoxy-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 CO[C@]12C[C@H]3O[C@H](CCCOCc4ccccc4)C[C@H](OCc4ccccc4)[C@@H]3O[C@@H]1C[C@]1(C)O[C@H](COC(=O)C(C)(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)CCC[C@H]1O2.
What is the InChIKey of [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-1-methoxy-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 LXRPVANDIWRJAN-UKSDTZOESA-N. The full InChI is InChI=1S/C50H78O10Si/c1-34(2)61(35(3)4,36(5)6)60-40-25-18-26-44-49(10,58-43(40)33-55-47(51)48(7,8)9)30-45-50(52-11,59-44)29-42-46(57-45)41(54-32-38-22-16-13-17-23-38)28-39(56-42)24-19-27-53-31-37-20-14-12-15-21-37/h12-17,20-23,34-36,39-46H,18-19,24-33H2,1-11H3/t39-,40+,41+,42-,43-,44-,45-,46+,49+,50+/m1/s1.
What are the key properties of [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-1-methoxy-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)-1-methoxy-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 867.25 g/mol, XLogP of 10.49, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8R,10S,12R,14S,15S,17R,19R)-1-methoxy-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 134882513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).