CID 161489541

C37H57BrCl2N6O22S31 — CID 161489541

IUPAC—
SMILESCC(=O)OCC1OC(Br)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(OCCOCCN=[N+]=[N-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.ClCCl.S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[N-]=[N+]=NCCOCCO
InChIInChI=1S/C18H27N3O11.C14H19BrO9.C4H9N3O2.CH2Cl2.S15.S14.S2/c1-10(22)28-9-14-15(29-11(2)23)16(30-12(3)24)17(31-13(4)25)18(32-14)27-8-7-26-6-5-20-21-19;1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19;5-7-6-1-3-9-4-2-8;2-1-3;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2/h14-18H,5-9H2,1-4H3;10-14H,5H2,1-4H3;8H,1-4H2;1H2;;;
InChIKeyWFKQTLUFWASLHU-UHFFFAOYSA-N
MW2082.77 g/mol
LogP2.53
Rot. Bonds22

About CID 161489541

CID 161489541 (PubChem CID 161489541) has the molecular formula C37H57BrCl2N6O22S31 and a molecular weight of 2082.77 g/mol.

Molecular Properties

Compound NameCID 161489541
PubChem CID161489541
Molecular FormulaC37H57BrCl2N6O22S31
Molecular Weight2082.77 g/mol
Exact Mass2077.34
IUPAC Name—
SMILESCC(=O)OCC1OC(Br)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(OCCOCCN=[N+]=[N-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.ClCCl.S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[N-]=[N+]=NCCOCCO
InChIInChI=1S/C18H27N3O11.C14H19BrO9.C4H9N3O2.CH2Cl2.S15.S14.S2/c1-10(22)28-9-14-15(29-11(2)23)16(30-12(3)24)17(31-13(4)25)18(32-14)27-8-7-26-6-5-20-21-19;1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19;5-7-6-1-3-9-4-2-8;2-1-3;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2/h14-18H,5-9H2,1-4H3;10-14H,5H2,1-4H3;8H,1-4H2;1H2;;;
InChIKeyWFKQTLUFWASLHU-UHFFFAOYSA-N
XLogP2.53
TPSA374.30 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002082.77
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 177341824
[(3R,5R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 70912903
[(3R,6R)-3,4,5-triacetyloxy-6-(2-azidoethoxy)oxan-2-yl]methyl acetate
CID 135021047
[(2R,3R,4S,5S,6R)-3,4-diacetyloxy-6-[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(2-azidoethoxy)ethoxy]oxan-4-yl]oxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(fluoromethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 16719878
[5-acetyloxy-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 129122125
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(3-azidopropoxy)oxan-2-yl]methyl acetate
CID 100911320
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(2-azidoethoxy)ethoxy]oxan-2-yl]methyl acetate
CID 51355476
[2-[2-(2-azidoethoxy)ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate;2-[2-(2-azidoethoxy)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane
CID 158295958
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953030
[(3R,5S,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 90250816
[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 46780904
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
CID 11729291

Frequently Asked Questions

What is the IUPAC name of CID 161489541?
The IUPAC name of CID 161489541 (CID 161489541) is not available.
What is the SMILES notation for CID 161489541?
The canonical SMILES for CID 161489541 is CC(=O)OCC1OC(Br)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC(=O)OCC1OC(OCCOCCN=[N+]=[N-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.ClCCl.S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.[N-]=[N+]=NCCOCCO.
What is the InChIKey of CID 161489541?
The InChIKey is WFKQTLUFWASLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O11.C14H19BrO9.C4H9N3O2.CH2Cl2.S15.S14.S2/c1-10(22)28-9-14-15(29-11(2)23)16(30-12(3)24)17(31-13(4)25)18(32-14)27-8-7-26-6-5-20-21-19;1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19;5-7-6-1-3-9-4-2-8;2-1-3;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-2/h14-18H,5-9H2,1-4H3;10-14H,5H2,1-4H3;8H,1-4H2;1H2;;;.
What are the key properties of CID 161489541?
CID 161489541 has a molecular weight of 2082.77 g/mol, XLogP of 2.53, 22 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161489541 is sourced from PubChem (CID 161489541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).