CID 11331313

C37H50O5S2Si — CID 11331313

IUPAC—
SMILESC=C[C@@H]1CCC2(SCCCS2)[C@]2(CC[C@@]3(O[C@@H]4C[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@@H]4C[C@H]3C)O2)O1
InChIInChI=1S/C37H50O5S2Si/c1-6-28-18-19-37(43-22-13-23-44-37)36(40-28)21-20-35(42-36)27(2)24-32-33(41-35)25-29(39-32)26-38-45(34(3,4)5,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h6-12,14-17,27-29,32-33H,1,13,18-26H2,2-5H3/t27-,28-,29+,32-,33-,35-,36-/m1/s1
InChIKeyWRYDLZUOJAHFAH-YVCZOYRASA-N
MW667.02 g/mol
LogP7.28
Rot. Bonds6

About CID 11331313

CID 11331313 (PubChem CID 11331313) has the molecular formula C37H50O5S2Si and a molecular weight of 667.02 g/mol.

Molecular Properties

Compound NameCID 11331313
PubChem CID11331313
Molecular FormulaC37H50O5S2Si
Molecular Weight667.02 g/mol
Exact Mass666.29
IUPAC Name—
SMILESC=C[C@@H]1CCC2(SCCCS2)[C@]2(CC[C@@]3(O[C@@H]4C[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@@H]4C[C@H]3C)O2)O1
InChIInChI=1S/C37H50O5S2Si/c1-6-28-18-19-37(43-22-13-23-44-37)36(40-28)21-20-35(42-36)27(2)24-32-33(41-35)25-29(39-32)26-38-45(34(3,4)5,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h6-12,14-17,27-29,32-33H,1,13,18-26H2,2-5H3/t27-,28-,29+,32-,33-,35-,36-/m1/s1
InChIKeyWRYDLZUOJAHFAH-YVCZOYRASA-N
XLogP7.28
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.02
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11331313?
The IUPAC name of CID 11331313 (CID 11331313) is not available.
What is the SMILES notation for CID 11331313?
The canonical SMILES for CID 11331313 is C=C[C@@H]1CCC2(SCCCS2)[C@]2(CC[C@@]3(O[C@@H]4C[C@@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O[C@@H]4C[C@H]3C)O2)O1.
What is the InChIKey of CID 11331313?
The InChIKey is WRYDLZUOJAHFAH-YVCZOYRASA-N. The full InChI is InChI=1S/C37H50O5S2Si/c1-6-28-18-19-37(43-22-13-23-44-37)36(40-28)21-20-35(42-36)27(2)24-32-33(41-35)25-29(39-32)26-38-45(34(3,4)5,30-14-9-7-10-15-30)31-16-11-8-12-17-31/h6-12,14-17,27-29,32-33H,1,13,18-26H2,2-5H3/t27-,28-,29+,32-,33-,35-,36-/m1/s1.
What are the key properties of CID 11331313?
CID 11331313 has a molecular weight of 667.02 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11331313 is sourced from PubChem (CID 11331313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).