CID 11445644

C43H54O8SSi — CID 11445644

IUPAC—
SMILESCO[C@H]1C[C@@H]2O[C@@]3(O[C@@]4(C=CC[C@@H](/C=C/CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O4)C[C@@H]3S(=O)(=O)c3ccccc3)[C@@H](C)C[C@@H]2O1
InChIInChI=1S/C43H54O8SSi/c1-32-29-37-38(30-40(46-5)48-37)50-43(32)39(52(44,45)34-21-11-6-12-22-34)31-42(51-43)27-18-20-33(49-42)19-10-9-17-28-47-53(41(2,3)4,35-23-13-7-14-24-35)36-25-15-8-16-26-36/h6-8,10-16,18-19,21-27,32-33,37-40H,9,17,20,28-31H2,1-5H3/b19-10+/t32-,33+,37-,38-,39-,40+,42-,43+/m0/s1
InChIKeyNNULHNPTKGJOAE-KSCMFTICSA-N
MW759.05 g/mol
LogP7.09
Rot. Bonds11

About CID 11445644

CID 11445644 (PubChem CID 11445644) has the molecular formula C43H54O8SSi and a molecular weight of 759.05 g/mol.

Molecular Properties

Compound NameCID 11445644
PubChem CID11445644
Molecular FormulaC43H54O8SSi
Molecular Weight759.05 g/mol
Exact Mass758.33
IUPAC Name—
SMILESCO[C@H]1C[C@@H]2O[C@@]3(O[C@@]4(C=CC[C@@H](/C=C/CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O4)C[C@@H]3S(=O)(=O)c3ccccc3)[C@@H](C)C[C@@H]2O1
InChIInChI=1S/C43H54O8SSi/c1-32-29-37-38(30-40(46-5)48-37)50-43(32)39(52(44,45)34-21-11-6-12-22-34)31-42(51-43)27-18-20-33(49-42)19-10-9-17-28-47-53(41(2,3)4,35-23-13-7-14-24-35)36-25-15-8-16-26-36/h6-8,10-16,18-19,21-27,32-33,37-40H,9,17,20,28-31H2,1-5H3/b19-10+/t32-,33+,37-,38-,39-,40+,42-,43+/m0/s1
InChIKeyNNULHNPTKGJOAE-KSCMFTICSA-N
XLogP7.09
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.05
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 11445644?
The IUPAC name of CID 11445644 (CID 11445644) is not available.
What is the SMILES notation for CID 11445644?
The canonical SMILES for CID 11445644 is CO[C@H]1C[C@@H]2O[C@@]3(O[C@@]4(C=CC[C@@H](/C=C/CCCO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)O4)C[C@@H]3S(=O)(=O)c3ccccc3)[C@@H](C)C[C@@H]2O1.
What is the InChIKey of CID 11445644?
The InChIKey is NNULHNPTKGJOAE-KSCMFTICSA-N. The full InChI is InChI=1S/C43H54O8SSi/c1-32-29-37-38(30-40(46-5)48-37)50-43(32)39(52(44,45)34-21-11-6-12-22-34)31-42(51-43)27-18-20-33(49-42)19-10-9-17-28-47-53(41(2,3)4,35-23-13-7-14-24-35)36-25-15-8-16-26-36/h6-8,10-16,18-19,21-27,32-33,37-40H,9,17,20,28-31H2,1-5H3/b19-10+/t32-,33+,37-,38-,39-,40+,42-,43+/m0/s1.
What are the key properties of CID 11445644?
CID 11445644 has a molecular weight of 759.05 g/mol, XLogP of 7.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11445644 is sourced from PubChem (CID 11445644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).