CID 45277915

C28H37FeNO6SSi+2 — CID 45277915

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)C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H32NO6SSi.C5H5.Fe/c1-8-13-29-22(28)20(27)24-19(26)18(15(2)30-32(6,7)23(3,4)5)21(24)31-17(25)14-16-11-9-10-12-16;1-2-4-5-3-1;/h8-12,15,18,21H,1,13-14H2,2-7H3;1-5H;/q;;+2/t15-,18+,21-;;/m1../s1
InChIKeyYLICHJSDLYRDJL-XNWCQREASA-N
MW599.60 g/mol
LogP4.51
Rot. Bonds8

About CID 45277915

CID 45277915 (PubChem CID 45277915) has the molecular formula C28H37FeNO6SSi+2 and a molecular weight of 599.60 g/mol.

Molecular Properties

Compound NameCID 45277915
PubChem CID45277915
Molecular FormulaC28H37FeNO6SSi+2
Molecular Weight599.60 g/mol
Exact Mass599.14
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)C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C23H32NO6SSi.C5H5.Fe/c1-8-13-29-22(28)20(27)24-19(26)18(15(2)30-32(6,7)23(3,4)5)21(24)31-17(25)14-16-11-9-10-12-16;1-2-4-5-3-1;/h8-12,15,18,21H,1,13-14H2,2-7H3;1-5H;/q;;+2/t15-,18+,21-;;/m1../s1
InChIKeyYLICHJSDLYRDJL-XNWCQREASA-N
XLogP4.51
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 54.51
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 45277915?
The IUPAC name of CID 45277915 (CID 45277915) is not available.
What is the SMILES notation for CID 45277915?
The canonical SMILES for CID 45277915 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)C[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 45277915?
The InChIKey is YLICHJSDLYRDJL-XNWCQREASA-N. The full InChI is InChI=1S/C23H32NO6SSi.C5H5.Fe/c1-8-13-29-22(28)20(27)24-19(26)18(15(2)30-32(6,7)23(3,4)5)21(24)31-17(25)14-16-11-9-10-12-16;1-2-4-5-3-1;/h8-12,15,18,21H,1,13-14H2,2-7H3;1-5H;/q;;+2/t15-,18+,21-;;/m1../s1.
What are the key properties of CID 45277915?
CID 45277915 has a molecular weight of 599.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45277915 is sourced from PubChem (CID 45277915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).