dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate

C37H46O10Si — CID 11136162

IUPACdimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@@]23[C@@H]4C[C@@H](O[C@H](c5ccccc5)O4)[C@@]4(C(=O)OC)CO[C@@H](C(O[Si](C)(C)C(C)(C)C)=C[C@H]12)[C@@H]43
InChIInChI=1S/C37H46O10Si/c1-34(2,3)48(6,7)47-25-18-26-35(22-44-37(26,33(39)41-5)43-20-23-14-10-8-11-15-23)27-19-28(46-31(45-27)24-16-12-9-13-17-24)36(32(38)40-4)21-42-29(25)30(35)36/h8-18,26-31H,19-22H2,1-7H3/t26-,27-,28+,29-,30+,31+,35-,36-,37-/m0/s1
InChIKeyDKIWUYCGCNAILG-QTGOZLRFSA-N
MW678.85 g/mol
LogP5.69
Rot. Bonds8

About dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate

dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate (PubChem CID 11136162) has the molecular formula C37H46O10Si and a molecular weight of 678.85 g/mol. Its IUPAC name is dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate
PubChem CID11136162
Molecular FormulaC37H46O10Si
Molecular Weight678.85 g/mol
Exact Mass678.29
IUPAC Namedimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate
SMILESCOC(=O)[C@@]1(OCc2ccccc2)OC[C@@]23[C@@H]4C[C@@H](O[C@H](c5ccccc5)O4)[C@@]4(C(=O)OC)CO[C@@H](C(O[Si](C)(C)C(C)(C)C)=C[C@H]12)[C@@H]43
InChIInChI=1S/C37H46O10Si/c1-34(2,3)48(6,7)47-25-18-26-35(22-44-37(26,33(39)41-5)43-20-23-14-10-8-11-15-23)27-19-28(46-31(45-27)24-16-12-9-13-17-24)36(32(38)40-4)21-42-29(25)30(35)36/h8-18,26-31H,19-22H2,1-7H3/t26-,27-,28+,29-,30+,31+,35-,36-,37-/m0/s1
InChIKeyDKIWUYCGCNAILG-QTGOZLRFSA-N
XLogP5.69
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.85
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate 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 dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate (CID 11136162) is dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate is COC(=O)[C@@]1(OCc2ccccc2)OC[C@@]23[C@@H]4C[C@@H](O[C@H](c5ccccc5)O4)[C@@]4(C(=O)OC)CO[C@@H](C(O[Si](C)(C)C(C)(C)C)=C[C@H]12)[C@@H]43.
What is the InChIKey of dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate?
The InChIKey is DKIWUYCGCNAILG-QTGOZLRFSA-N. The full InChI is InChI=1S/C37H46O10Si/c1-34(2,3)48(6,7)47-25-18-26-35(22-44-37(26,33(39)41-5)43-20-23-14-10-8-11-15-23)27-19-28(46-31(45-27)24-16-12-9-13-17-24)36(32(38)40-4)21-42-29(25)30(35)36/h8-18,26-31H,19-22H2,1-7H3/t26-,27-,28+,29-,30+,31+,35-,36-,37-/m0/s1.
What are the key properties of dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate?
dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate has a molecular weight of 678.85 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4R,6R,7S,10R,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-14-phenylmethoxy-3,5,9,15-tetraoxapentacyclo[8.6.1.12,6.01,13.07,17]octadec-11-ene-7,14-dicarboxylate is sourced from PubChem (CID 11136162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).