CID 45277920

C25H36NO6SSi — CID 45277920

IUPAC—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CCC[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C25H36NO6SSi/c1-8-16-31-24(30)22(29)26-21(28)20(17(2)32-34(6,7)25(3,4)5)23(26)33-19(27)15-11-14-18-12-9-10-13-18/h8-10,12-13,17,20,23H,1,11,14-16H2,2-7H3/t17-,20+,23-/m1/s1
InChIKeyRENUOBYJOFMYBU-DHJUGAMNSA-N
MW506.72 g/mol
LogP4.27
Rot. Bonds10

About CID 45277920

CID 45277920 (PubChem CID 45277920) has the molecular formula C25H36NO6SSi and a molecular weight of 506.72 g/mol.

Molecular Properties

Compound NameCID 45277920
PubChem CID45277920
Molecular FormulaC25H36NO6SSi
Molecular Weight506.72 g/mol
Exact Mass506.20
IUPAC Name—
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CCC[C]1[CH][CH][CH][CH]1
InChIInChI=1S/C25H36NO6SSi/c1-8-16-31-24(30)22(29)26-21(28)20(17(2)32-34(6,7)25(3,4)5)23(26)33-19(27)15-11-14-18-12-9-10-13-18/h8-10,12-13,17,20,23H,1,11,14-16H2,2-7H3/t17-,20+,23-/m1/s1
InChIKeyRENUOBYJOFMYBU-DHJUGAMNSA-N
XLogP4.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 45277920?
The IUPAC name of CID 45277920 (CID 45277920) is not available.
What is the SMILES notation for CID 45277920?
The canonical SMILES for CID 45277920 is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(=O)CCC[C]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 45277920?
The InChIKey is RENUOBYJOFMYBU-DHJUGAMNSA-N. The full InChI is InChI=1S/C25H36NO6SSi/c1-8-16-31-24(30)22(29)26-21(28)20(17(2)32-34(6,7)25(3,4)5)23(26)33-19(27)15-11-14-18-12-9-10-13-18/h8-10,12-13,17,20,23H,1,11,14-16H2,2-7H3/t17-,20+,23-/m1/s1.
What are the key properties of CID 45277920?
CID 45277920 has a molecular weight of 506.72 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45277920 is sourced from PubChem (CID 45277920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).