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Torachrysone tetraglucoside

CAT: 0127-BUP01707-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01707-01Size:1 mg
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CAS Number
245724-10-1
Purity
≥98%
Smiles
O (C=1C2=C (C=C (OC) C1) C=C (C) C (C (C) =O) =C2O) [C@@H]3O[C@H] (CO[C@H]4[C@H] (O) [C@@H] (O[C@@H]5O[C@H] (CO[C@@H]6O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]6O) [C@@H] (O) [C@H] (O) [C@H]5O) [C@H] (O) [C@@H] (CO) O4) [C@@H] (O) [C@H] (O) [C@H]3O

Chemical Information

1-(8-((O-beta-D-Glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->3)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy)-1-hydroxy-6-methoxy-3-methyl-2-naphthalenyl)ethanone
CAS Number245724-10-1
PubChem CID10700904
IUPAC Name1-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
Molecular FormulaC38H54O24
Molecular Weight894.8
XLogP-4.7
Topological Polar Surface Area383
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count24
Rotatable Bond Count14
Heavy Atom Count62
Formal Charge0
Complexity1430
SMILES
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)OC
InChI
InChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3/t16-,17-,18-,19-,22-,23-,24-,25-,27+,28+,29+,30-,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1
InChIKey
VCHBPQZDLAWBAE-LYNVEEQFSA-N
Chemical Structure
2D Structure
2D structure of 1-(8-((O-beta-D-Glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->3)-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl)oxy)-1-hydroxy-6-methoxy-3-methyl-2-naphthalenyl)ethanone
CAS: 245724-10-1
CID: 10700904
Formula: C38H54O24
MW: 894.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight894.8
XLogP3-4.7
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count24
Rotatable Bond Count14
Exact Mass894.30050258
Monoisotopic Mass894.30050258
Topological Polar Surface Area383 Ų
Heavy Atom Count62
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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