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Lupanol 3-beta-diglucoside

CAT: 0013-GTR19223327-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19223327-01Size:100 mg
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Description
Lupanol 3-beta-diglucoside is a bioactive natural product suitable for research applications. It is utilized in phytochemical and pharmacological studies, with investigations into its potential bioactivity conducted in both in vitro assays and in vivo experimental models.
CAS Number
120527-58-4
Smiles
CC (C) [C@@H]1CC[C@]2 (C) CC[C@]3 (C) [C@H] (CCC4[C@@]5 (C) CCC (C (C) (C) [C@@H]5CC[C@@]34C) [C@@]3 (O[C@@H]4O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]4O) O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) C12
Molecular Formula
C42H72O11
Molecular Weight
753.01
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lupanol 3-beta-diglucoside
CAS Number120527-58-4
PubChem CID179969
IUPAC Name(2S,3R,4S,5S,6R)-2-[(1S,3aR,5aR,5bR,7aS,11aS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
Molecular FormulaC42H72O11
Molecular Weight753.0
XLogP6.4
Topological Polar Surface Area190
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count53
Formal Charge0
Complexity1350
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CCC4[C@]5(CCC(C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)[C@@]6([C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C
InChI
InChI=1S/C42H72O11/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-28-39(6)15-12-27(37(3,4)26(39)13-16-41(28,40)8)42(35(50)33(48)31(46)25(20-44)52-42)53-36-34(49)32(47)30(45)24(19-43)51-36/h21-36,43-50H,9-20H2,1-8H3/t22-,23+,24+,25+,26-,27?,28?,29+,30+,31+,32-,33-,34+,35+,36-,38+,39-,40+,41+,42-/m0/s1
InChIKey
SQLBDGHCDJLXIZ-LEKZHJJBSA-N
Chemical Structure
2D Structure
2D structure of Lupanol 3-beta-diglucoside
CAS: 120527-58-4
CID: 179969
Formula: C42H72O11
MW: 753.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight753.0
XLogP36.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass752.50746311
Monoisotopic Mass752.50746311
Topological Polar Surface Area190 Ų
Heavy Atom Count53
Formal Charge0
Complexity1350
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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