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Compound TN11255

CAT: 0013-GTR19266034-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266034-02Size:5 mg
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Description
Compound TN11255 is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
1245739-59-6
Field of Research
Pharmacology & Drug Discovery
Smiles
C[C@@]12[C@] ([C@]3 ([C@] (CC1) ([C@]4 (C) [C@@] (CC3) (C[C@@H] (O[C@@H]5O[C@H] (CO) [C@H] (O[C@@H]6O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]6O) [C@H] (O) [C@H]5O) [C@H] (O) C4) [H]) [H]) [H]) (C[C@]7 ([C@@]2 (C (C) =C (CC[C@H] (CO[C@@H]8O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]8O) C) O7) [H]) [H]) [H]
Molecular Formula
C45H74O19
Molecular Weight
919.06
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

26-O-beta-D-glucopyranosyl-(25R)-5alpha-furostan-20(22)-en-2alpha,3beta,26-triol-3-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
CAS Number1245739-59-6
PubChem CID177826649
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC45H74O19
Molecular Weight919.1
XLogP-0.6
Topological Polar Surface Area307
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Heavy Atom Count64
Formal Charge0
Complexity1620
SMILES
CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C45H74O19/c1-18(17-58-41-37(55)34(52)32(50)28(14-46)61-41)5-8-25-19(2)31-27(59-25)12-23-21-7-6-20-11-26(24(49)13-45(20,4)22(21)9-10-44(23,31)3)60-42-39(57)36(54)40(30(16-48)63-42)64-43-38(56)35(53)33(51)29(15-47)62-43/h18,20-24,26-43,46-57H,5-17H2,1-4H3/t18-,20+,21-,22+,23+,24-,26-,27+,28-,29-,30-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41-,42-,43+,44+,45+/m1/s1
InChIKey
BFJMVVWIMMDZRY-FVRNYQCYSA-N
Chemical Structure
2D Structure
2D structure of 26-O-beta-D-glucopyranosyl-(25R)-5alpha-furostan-20(22)-en-2alpha,3beta,26-triol-3-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside
CAS: 1245739-59-6
CID: 177826649
Formula: C45H74O19
MW: 919.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight919.1
XLogP3-0.6
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Exact Mass918.48243013
Monoisotopic Mass918.48243013
Topological Polar Surface Area307 Ų
Heavy Atom Count64
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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