[(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate

C55H72O9Si — CID 10533760

IUPAC[(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate
SMILESCC(=O)OC1CC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCOCc5ccccc5)C[C@H](OCc5ccccc5)[C@@H]4O[C@]3(C)CC[C@@H]2OC1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H72O9Si/c1-40(56)60-47-30-31-48-49(62-46(47)29-19-35-59-65(54(2,3)4,44-25-14-8-15-26-44)45-27-16-9-17-28-45)32-33-55(5)52(63-48)37-51-53(64-55)50(58-39-42-22-12-7-13-23-42)36-43(61-51)24-18-34-57-38-41-20-10-6-11-21-41/h6-17,20-23,25-28,43,46-53H,18-19,24,29-39H2,1-5H3/t43-,46?,47?,48-,49+,50+,51-,52+,53+,55-/m1/s1
InChIKeyHQGFJAIDSNIQQZ-YUZPDFAHSA-N
MW905.26 g/mol
LogP9.66
Rot. Bonds17

About [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate

[(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate (PubChem CID 10533760) has the molecular formula C55H72O9Si and a molecular weight of 905.26 g/mol. Its IUPAC name is [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate
PubChem CID10533760
Molecular FormulaC55H72O9Si
Molecular Weight905.26 g/mol
Exact Mass904.49
IUPAC Name[(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate
SMILESCC(=O)OC1CC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCOCc5ccccc5)C[C@H](OCc5ccccc5)[C@@H]4O[C@]3(C)CC[C@@H]2OC1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C55H72O9Si/c1-40(56)60-47-30-31-48-49(62-46(47)29-19-35-59-65(54(2,3)4,44-25-14-8-15-26-44)45-27-16-9-17-28-45)32-33-55(5)52(63-48)37-51-53(64-55)50(58-39-42-22-12-7-13-23-42)36-43(61-51)24-18-34-57-38-41-20-10-6-11-21-41/h6-17,20-23,25-28,43,46-53H,18-19,24,29-39H2,1-5H3/t43-,46?,47?,48-,49+,50+,51-,52+,53+,55-/m1/s1
InChIKeyHQGFJAIDSNIQQZ-YUZPDFAHSA-N
XLogP9.66
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.26
LogP ≤ 59.66
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,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate?
The IUPAC name of [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate (CID 10533760) is [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate.
What is the SMILES notation for [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate?
The canonical SMILES for [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate is CC(=O)OC1CC[C@H]2O[C@H]3C[C@H]4O[C@H](CCCOCc5ccccc5)C[C@H](OCc5ccccc5)[C@@H]4O[C@]3(C)CC[C@@H]2OC1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate?
The InChIKey is HQGFJAIDSNIQQZ-YUZPDFAHSA-N. The full InChI is InChI=1S/C55H72O9Si/c1-40(56)60-47-30-31-48-49(62-46(47)29-19-35-59-65(54(2,3)4,44-25-14-8-15-26-44)45-27-16-9-17-28-45)32-33-55(5)52(63-48)37-51-53(64-55)50(58-39-42-22-12-7-13-23-42)36-43(61-51)24-18-34-57-38-41-20-10-6-11-21-41/h6-17,20-23,25-28,43,46-53H,18-19,24,29-39H2,1-5H3/t43-,46?,47?,48-,49+,50+,51-,52+,53+,55-/m1/s1.
What are the key properties of [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate?
[(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate has a molecular weight of 905.26 g/mol, XLogP of 9.66, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,9S,12R,14S,15S,17R,19R)-7-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-12-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-6-yl] acetate is sourced from PubChem (CID 10533760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).