CID 11787220

C36H50O6S2Si — CID 11787220

IUPAC—
SMILESC[C@@H]1C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[C@@]12CC[C@@]1(O[C@H](CO)CCC13SCCCS3)O2
InChIInChI=1S/C36H50O6S2Si/c1-26-22-31-32(41-34(26)18-19-35(42-34)36(43-20-11-21-44-36)17-16-27(24-37)40-35)23-28(39-31)25-38-45(33(2,3)4,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,26-28,31-32,37H,11,16-25H2,1-4H3/t26-,27+,28+,31-,32-,34-,35-/m1/s1
InChIKeyLWPAXVGUZRTSAP-BQVYJHIESA-N
MW671.01 g/mol
LogP6.09
Rot. Bonds6

About CID 11787220

CID 11787220 (PubChem CID 11787220) has the molecular formula C36H50O6S2Si and a molecular weight of 671.01 g/mol.

Molecular Properties

Compound NameCID 11787220
PubChem CID11787220
Molecular FormulaC36H50O6S2Si
Molecular Weight671.01 g/mol
Exact Mass670.28
IUPAC Name—
SMILESC[C@@H]1C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[C@@]12CC[C@@]1(O[C@H](CO)CCC13SCCCS3)O2
InChIInChI=1S/C36H50O6S2Si/c1-26-22-31-32(41-34(26)18-19-35(42-34)36(43-20-11-21-44-36)17-16-27(24-37)40-35)23-28(39-31)25-38-45(33(2,3)4,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,26-28,31-32,37H,11,16-25H2,1-4H3/t26-,27+,28+,31-,32-,34-,35-/m1/s1
InChIKeyLWPAXVGUZRTSAP-BQVYJHIESA-N
XLogP6.09
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.01
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11787220?
The IUPAC name of CID 11787220 (CID 11787220) is not available.
What is the SMILES notation for CID 11787220?
The canonical SMILES for CID 11787220 is C[C@@H]1C[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C[C@H]2O[C@@]12CC[C@@]1(O[C@H](CO)CCC13SCCCS3)O2.
What is the InChIKey of CID 11787220?
The InChIKey is LWPAXVGUZRTSAP-BQVYJHIESA-N. The full InChI is InChI=1S/C36H50O6S2Si/c1-26-22-31-32(41-34(26)18-19-35(42-34)36(43-20-11-21-44-36)17-16-27(24-37)40-35)23-28(39-31)25-38-45(33(2,3)4,29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-15,26-28,31-32,37H,11,16-25H2,1-4H3/t26-,27+,28+,31-,32-,34-,35-/m1/s1.
What are the key properties of CID 11787220?
CID 11787220 has a molecular weight of 671.01 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11787220 is sourced from PubChem (CID 11787220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).