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GRL-98065

CAT: 0013-GTR19210902-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210902-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
GRL-98065
CAS Number
333798-27-9
Smiles
O (C (N[C@@H] (CC1=CC=CC=C1) [C@@H] (CN (S (=O) (=O) C=2C=C3C (=CC2) OCO3) CC (C) C) O) =O) [C@@H]4[C@]5 ([C@@] (OC4) (OCC5) [H]) [H]
Molecular Formula
C28H36N2O9S
Molecular Weight
576.66
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Grl-98065
CAS Number333798-27-9
PubChem CID457409
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Molecular FormulaC28H36N2O9S
Molecular Weight576.7
XLogP3.4
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity939
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
InChIKey
HNEIRZJZTYYDES-VPZBFSRCSA-N
Chemical Structure
2D Structure
2D structure of Grl-98065
CAS: 333798-27-9
CID: 457409
Formula: C28H36N2O9S
MW: 576.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.7
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass576.21415190
Monoisotopic Mass576.21415190
Topological Polar Surface Area141 Ų
Heavy Atom Count40
Formal Charge0
Complexity939
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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