CID 58705078

C32H35AuO9PSe+ — CID 58705078

IUPAC—
SMILESCC(=O)OCC1OC([Se])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.[Au].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H19O9Se.Au/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;/h1-15H;10-14H,5H2,1-4H3;/p+1
InChIKeyRJLDDGDRQOCDIX-UHFFFAOYSA-O
MW870.52 g/mol
LogP2.41
Rot. Bonds8

About CID 58705078

CID 58705078 (PubChem CID 58705078) has the molecular formula C32H35AuO9PSe+ and a molecular weight of 870.52 g/mol.

Molecular Properties

Compound NameCID 58705078
PubChem CID58705078
Molecular FormulaC32H35AuO9PSe+
Molecular Weight870.52 g/mol
Exact Mass871.08
IUPAC Name—
SMILESCC(=O)OCC1OC([Se])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.[Au].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C14H19O9Se.Au/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;/h1-15H;10-14H,5H2,1-4H3;/p+1
InChIKeyRJLDDGDRQOCDIX-UHFFFAOYSA-O
XLogP2.41
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500870.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
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[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-pyridin-1-ium-1-yloxan-2-yl]methyl acetate
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[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
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[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
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[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
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[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of CID 58705078?
The IUPAC name of CID 58705078 (CID 58705078) is not available.
What is the SMILES notation for CID 58705078?
The canonical SMILES for CID 58705078 is CC(=O)OCC1OC([Se])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.[Au].c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 58705078?
The InChIKey is RJLDDGDRQOCDIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15P.C14H19O9Se.Au/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;/h1-15H;10-14H,5H2,1-4H3;/p+1.
What are the key properties of CID 58705078?
CID 58705078 has a molecular weight of 870.52 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58705078 is sourced from PubChem (CID 58705078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).