CID 135007685

C36H44N4O18Se2 — CID 135007685

IUPAC—
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(/N=C(\[Se])Nc2ccc(N/C([Se])=N/C3C(OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]3OC(C)=O)cc2)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H44N4O18Se2/c1-15(41)49-13-25-29(51-17(3)43)31(53-19(5)45)27(33(57-25)55-21(7)47)39-35(59)37-23-9-11-24(12-10-23)38-36(60)40-28-32(54-20(6)46)30(52-18(4)44)26(14-50-16(2)42)58-34(28)56-22(8)48/h9-12,25-34H,13-14H2,1-8H3,(H,37,39)(H,38,40)/t25-,26?,27?,28?,29-,30-,31?,32?,33-,34-/m1/s1
InChIKeyWOYCUDIYLTZTAL-DSPUFITQSA-N
MW978.68 g/mol
LogP-0.27
Rot. Bonds14

About CID 135007685

CID 135007685 (PubChem CID 135007685) has the molecular formula C36H44N4O18Se2 and a molecular weight of 978.68 g/mol.

Molecular Properties

Compound NameCID 135007685
PubChem CID135007685
Molecular FormulaC36H44N4O18Se2
Molecular Weight978.68 g/mol
Exact Mass980.10
IUPAC Name—
SMILESCC(=O)OCC1O[C@@H](OC(C)=O)C(/N=C(\[Se])Nc2ccc(N/C([Se])=N/C3C(OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]3OC(C)=O)cc2)C(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H44N4O18Se2/c1-15(41)49-13-25-29(51-17(3)43)31(53-19(5)45)27(33(57-25)55-21(7)47)39-35(59)37-23-9-11-24(12-10-23)38-36(60)40-28-32(54-20(6)46)30(52-18(4)44)26(14-50-16(2)42)58-34(28)56-22(8)48/h9-12,25-34H,13-14H2,1-8H3,(H,37,39)(H,38,40)/t25-,26?,27?,28?,29-,30-,31?,32?,33-,34-/m1/s1
InChIKeyWOYCUDIYLTZTAL-DSPUFITQSA-N
XLogP-0.27
TPSA277.64 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.68
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135007685?
The IUPAC name of CID 135007685 (CID 135007685) is not available.
What is the SMILES notation for CID 135007685?
The canonical SMILES for CID 135007685 is CC(=O)OCC1O[C@@H](OC(C)=O)C(/N=C(\[Se])Nc2ccc(N/C([Se])=N/C3C(OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]3OC(C)=O)cc2)C(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of CID 135007685?
The InChIKey is WOYCUDIYLTZTAL-DSPUFITQSA-N. The full InChI is InChI=1S/C36H44N4O18Se2/c1-15(41)49-13-25-29(51-17(3)43)31(53-19(5)45)27(33(57-25)55-21(7)47)39-35(59)37-23-9-11-24(12-10-23)38-36(60)40-28-32(54-20(6)46)30(52-18(4)44)26(14-50-16(2)42)58-34(28)56-22(8)48/h9-12,25-34H,13-14H2,1-8H3,(H,37,39)(H,38,40)/t25-,26?,27?,28?,29-,30-,31?,32?,33-,34-/m1/s1.
What are the key properties of CID 135007685?
CID 135007685 has a molecular weight of 978.68 g/mol, XLogP of -0.27, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135007685 is sourced from PubChem (CID 135007685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).