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Lanatoside D

CAT: 0931-TP2431-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2431-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
11030-31-2
Bioactivity
Lanatoside D is a cardiac glycoside.
Smiles
O[C@@]12[C@@](C)([C@H]([C@@H](O)C1)C=3COC(=O)C3)[C@H](O)C[C@]4([C@]2(CC[C@]5([C@]4(C)CC[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](OC(C)=O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)C5)[H])[H])[H]
Molecular Formula
C49H76O21
Molecular Weight
1001.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3beta,5beta,12beta,16beta)-3-((O-beta-D-Glucopyranosyl-(1->4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14,16-trihydroxycard-20(22)-enolide
CAS Number11030-31-2
PubChem CID76972805
IUPAC Name[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-2-methyl-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,16S,17R)-12,14,16-trihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
Molecular FormulaC49H76O21
Molecular Weight1001.1
XLogP-0.7
Topological Polar Surface Area309
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count12
Heavy Atom Count70
Formal Charge0
Complexity1910
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O
InChI
InChI=1S/C49H76O21/c1-20-43(68-37-15-30(53)44(21(2)63-37)69-38-16-32(65-23(4)51)45(22(3)64-38)70-46-42(59)41(58)40(57)33(18-50)67-46)29(52)14-36(62-20)66-26-9-10-47(5)25(12-26)7-8-27-28(47)13-34(55)48(6)39(24-11-35(56)61-19-24)31(54)17-49(27,48)60/h11,20-22,25-34,36-46,50,52-55,57-60H,7-10,12-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34-,36+,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1
InChIKey
CMJNCFRBMBTRSY-WRBNHJDJSA-N
Chemical Structure
2D Structure
2D structure of (3beta,5beta,12beta,16beta)-3-((O-beta-D-Glucopyranosyl-(1->4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14,16-trihydroxycard-20(22)-enolide
CAS: 11030-31-2
CID: 76972805
Formula: C49H76O21
MW: 1001.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1001.1
XLogP3-0.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count12
Exact Mass1000.48790943
Monoisotopic Mass1000.48790943
Topological Polar Surface Area309 Ų
Heavy Atom Count70
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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