(1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol

C40H58O10Si — CID 11262659

IUPAC(1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3C[C@@]4(O)O[C@H]5CC[C@@](C)(OCc6ccccc6)[C@H](COCc6ccccc6)O[C@@H]5C[C@]4(O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C40H58O10Si/c1-36(2,3)51(37(4,5)6)45-25-34-31(50-51)20-30-33(46-34)22-39(41)40(42,49-30)21-32-29(48-39)18-19-38(7,44-24-28-16-12-9-13-17-28)35(47-32)26-43-23-27-14-10-8-11-15-27/h8-17,29-35,41-42H,18-26H2,1-7H3/t29-,30+,31-,32+,33-,34+,35-,38+,39+,40-/m0/s1
InChIKeyCCZPBBJUSCFTSR-CWAAXNFJSA-N
MW726.98 g/mol
LogP6.30
Rot. Bonds7

About (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol

(1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol (PubChem CID 11262659) has the molecular formula C40H58O10Si and a molecular weight of 726.98 g/mol. Its IUPAC name is (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol.

Molecular Properties

Compound Name(1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol
PubChem CID11262659
Molecular FormulaC40H58O10Si
Molecular Weight726.98 g/mol
Exact Mass726.38
IUPAC Name(1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3C[C@@]4(O)O[C@H]5CC[C@@](C)(OCc6ccccc6)[C@H](COCc6ccccc6)O[C@@H]5C[C@]4(O)O[C@@H]3C[C@@H]2O1
InChIInChI=1S/C40H58O10Si/c1-36(2,3)51(37(4,5)6)45-25-34-31(50-51)20-30-33(46-34)22-39(41)40(42,49-30)21-32-29(48-39)18-19-38(7,44-24-28-16-12-9-13-17-28)35(47-32)26-43-23-27-14-10-8-11-15-27/h8-17,29-35,41-42H,18-26H2,1-7H3/t29-,30+,31-,32+,33-,34+,35-,38+,39+,40-/m0/s1
InChIKeyCCZPBBJUSCFTSR-CWAAXNFJSA-N
XLogP6.30
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.98
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol 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,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol?
The IUPAC name of (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol (CID 11262659) is (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol.
What is the SMILES notation for (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol?
The canonical SMILES for (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@H]3C[C@@]4(O)O[C@H]5CC[C@@](C)(OCc6ccccc6)[C@H](COCc6ccccc6)O[C@@H]5C[C@]4(O)O[C@@H]3C[C@@H]2O1.
What is the InChIKey of (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol?
The InChIKey is CCZPBBJUSCFTSR-CWAAXNFJSA-N. The full InChI is InChI=1S/C40H58O10Si/c1-36(2,3)51(37(4,5)6)45-25-34-31(50-51)20-30-33(46-34)22-39(41)40(42,49-30)21-32-29(48-39)18-19-38(7,44-24-28-16-12-9-13-17-28)35(47-32)26-43-23-27-14-10-8-11-15-27/h8-17,29-35,41-42H,18-26H2,1-7H3/t29-,30+,31-,32+,33-,34+,35-,38+,39+,40-/m0/s1.
What are the key properties of (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol?
(1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol has a molecular weight of 726.98 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,10R,12S,14R,16S,19R,20S,22R)-7,7-ditert-butyl-19-methyl-19-phenylmethoxy-20-(phenylmethoxymethyl)-2,6,8,11,15,21-hexaoxa-7-silapentacyclo[12.9.0.03,12.05,10.016,22]tricosane-1,14-diol is sourced from PubChem (CID 11262659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).