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Lanatoside

CAT: 0013-GTR19199065Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199065Size:25 mg
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Description
Lanatoside
CAS Number
11014-59-8
Smiles
C[C@H]1OC (C[C@H] (O) [C@@H]1OC1C[C@H] (O) [C@H] (OC2C[C@H] (OC (C) =O) [C@H] (OC3O[C@@H] (CO) [C@H] (O) [C@@H] (O) [C@@H]3O) [C@@H] (C) O2) [C@@H] (C) O1) O[C@H]1CC[C@@]2 (C) C (CCC3[C@@H]2CC[C@]2 (C) [C@H] (CCC32O) C2=CC (=O) OC2) C1
Molecular Formula
C49H76O19
Molecular Weight
969.128
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lanatoside
CAS Number11014-59-8
PubChem CID3084073
IUPAC Name[(2R,3R,4S)-6-[(2R,3S,4S)-4-hydroxy-6-[(2R,3S,4S)-4-hydroxy-6-[[(3S,9S,10S,13R,17R)-14-hydroxy-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]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
Molecular FormulaC49H76O19
Molecular Weight969.1
XLogP1.8
Topological Polar Surface Area268
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count12
Heavy Atom Count68
Formal Charge0
Complexity1840
SMILES
C[C@@H]1[C@H]([C@H](CC(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CCC5(C4CCC3C2)O)C6=CC(=O)OC6)C)C)O)OC7C[C@@H]([C@@H]([C@H](O7)C)OC8C[C@@H]([C@@H]([C@H](O8)C)OC9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)OC(=O)C)O
InChI
InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27-35,37-46,50,52-53,55-58H,7-14,16-21H2,1-6H3/t22-,23-,24-,27?,28+,29-,30+,31?,32+,33+,34+,35+,37?,38?,39?,40+,41-,42+,43-,44-,45-,46?,47+,48-,49?/m1/s1
InChIKey
YFGQJKBUXPKSAW-ZUDKKNPISA-N
Chemical Structure
2D Structure
2D structure of Lanatoside
CAS: 11014-59-8
CID: 3084073
Formula: C49H76O19
MW: 969.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight969.1
XLogP31.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count12
Exact Mass968.49808019
Monoisotopic Mass968.49808019
Topological Polar Surface Area268 Ų
Heavy Atom Count68
Formal Charge0
Complexity1840
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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