[2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate

C26H30I3NO11 — CID 157228746

IUPAC[2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate
SMILESCC(=O)OCC(CCC(=O)c1c(I)c(/N=C/CO)c(I)c(C(=O)CCC(COC(C)=O)OC(C)=O)c1I)OC(C)=O
InChIInChI=1S/C26H30I3NO11/c1-13(32)38-11-17(40-15(3)34)5-7-19(36)21-23(27)22(25(29)26(24(21)28)30-9-10-31)20(37)8-6-18(41-16(4)35)12-39-14(2)33/h9,17-18,31H,5-8,10-12H2,1-4H3/b30-9+
InChIKeyISVVIZKGRADWAY-OOEWDAAOSA-N
MW913.23 g/mol
LogP4.11
Rot. Bonds16

About [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate

[2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate (PubChem CID 157228746) has the molecular formula C26H30I3NO11 and a molecular weight of 913.23 g/mol. Its IUPAC name is [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate
PubChem CID157228746
Molecular FormulaC26H30I3NO11
Molecular Weight913.23 g/mol
Exact Mass912.90
IUPAC Name[2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate
SMILESCC(=O)OCC(CCC(=O)c1c(I)c(/N=C/CO)c(I)c(C(=O)CCC(COC(C)=O)OC(C)=O)c1I)OC(C)=O
InChIInChI=1S/C26H30I3NO11/c1-13(32)38-11-17(40-15(3)34)5-7-19(36)21-23(27)22(25(29)26(24(21)28)30-9-10-31)20(37)8-6-18(41-16(4)35)12-39-14(2)33/h9,17-18,31H,5-8,10-12H2,1-4H3/b30-9+
InChIKeyISVVIZKGRADWAY-OOEWDAAOSA-N
XLogP4.11
TPSA171.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.23
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate?
The IUPAC name of [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate (CID 157228746) is [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate.
What is the SMILES notation for [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate?
The canonical SMILES for [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate is CC(=O)OCC(CCC(=O)c1c(I)c(/N=C/CO)c(I)c(C(=O)CCC(COC(C)=O)OC(C)=O)c1I)OC(C)=O.
What is the InChIKey of [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate?
The InChIKey is ISVVIZKGRADWAY-OOEWDAAOSA-N. The full InChI is InChI=1S/C26H30I3NO11/c1-13(32)38-11-17(40-15(3)34)5-7-19(36)21-23(27)22(25(29)26(24(21)28)30-9-10-31)20(37)8-6-18(41-16(4)35)12-39-14(2)33/h9,17-18,31H,5-8,10-12H2,1-4H3/b30-9+.
What are the key properties of [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate?
[2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate has a molecular weight of 913.23 g/mol, XLogP of 4.11, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-[3-(4,5-diacetyloxypentanoyl)-5-(2-hydroxyethylideneamino)-2,4,6-triiodophenyl]-5-oxopentyl] acetate is sourced from PubChem (CID 157228746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).