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VRT-1353385

CAT: 0607-B5896-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-B5896-25Size:25 mg
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Description
antibiotic compound
CAS Number
1616113-45-1
Product Name Alternative
1-(2,7-bis(((2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)ethynyl)spiro[fluorene-9,4'-piperidin]-1'-yl)ethanone
Field of Research
Lab Reagents Antibiotics
Purity
0.98
Form
A solid
Solubility
insoluble in EtOH; insoluble in H2O; ≥20.2 mg/mL in DMSO
Smiles
CC(N1CCC2(C3=C(C4=C2C=C(C#C[C@](O5)([H])[C@](O)([H])[C@](O)([H])[C@@](O)([H])[C@@]5([H])CO)C=C4)C=CC(C#C[C@](O6)([H])[C@](O)([H])[C@](O)([H])[C@@](O)([H])[C@@]6([H])CO)=C3)CC1)=O
Molecular Formula
C35H39NO11
Molecular Weight
649.68
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Sibofimloc

Sibofimloc is under investigation in clinical trial NCT03943446 (TAK-018 for Prevention of the Recurrence of Postoperative Crohn's Disease (CD)).

CAS Number1616113-45-1
PubChem CID76684239
IUPAC Name1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone
Molecular FormulaC35H39NO11
Molecular Weight649.7
XLogP-0.8
Topological Polar Surface Area201
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count47
Formal Charge0
Complexity1190
SMILES
CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#C[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C2C=C(C=C5)C#C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
InChIKey
SFHMWDMKUYVSQJ-VECBPBMLSA-N
Chemical Structure
2D Structure
2D structure of Sibofimloc
CAS: 1616113-45-1
CID: 76684239
Formula: C35H39NO11
MW: 649.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight649.7
XLogP3-0.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass649.25231106
Monoisotopic Mass649.25231106
Topological Polar Surface Area201 Ų
Heavy Atom Count47
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3841148-01VRT-1353385
MBS130791-01Antibiotic-202, VRT-1353385
A15512-100Sibofimloc (VRT-1353385, Antibiotic-202) 100mg
A15512-10Sibofimloc (VRT-1353385, Antibiotic-202) 10mg
A15512-1Sibofimloc (VRT-1353385, Antibiotic-202) 1mg
A15512-2Sibofimloc (VRT-1353385, Antibiotic-202) 2mg
A15512-50Sibofimloc (VRT-1353385, Antibiotic-202) 50mg
A15512-25Sibofimloc (VRT-1353385, Antibiotic-202) 25mg
A15512-5Sibofimloc (VRT-1353385, Antibiotic-202) 5mg
A15512-10mM-DSibofimloc (VRT-1353385, Antibiotic-202) 10mM * 1mL in DMSO

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