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Primulic acid II

CAT: 0931-TN4829Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4829Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
208599-88-6
Target
Others
Related Pathways
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Bioactivity
Primulic acid II is a natural product for research related to life sciences. The catalog number is TN4829 and the CAS number is 208599-88-6.
Smiles
[H][C@@]12CC(C)(C)CC[C@@]11CO[C@@]22CC[C@]3([H])[C@@]4(C)CC[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C(O)=O)C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]2(C)C[C@H]1O
Molecular Formula
C59H96O27
Molecular Weight
1237.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,3S,4S,5R,6R)-4-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-3-hydroxy-6-(((1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosan-10-yl)oxy)oxane-2-carboxylic acid

Primulic acid 2 has been reported in Primula veris with data available.

CAS Number208599-88-6
PubChem CID90471010
IUPAC Name(2S,3S,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC59H96O27
Molecular Weight1237.4
XLogP-1
Topological Polar Surface Area422
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count27
Rotatable Bond Count13
Heavy Atom Count86
Formal Charge0
Complexity2410
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O[C@H]6CC[C@@]7([C@H]8CC[C@@]91[C@@H]2CC(CC[C@]2(CO9)[C@@H](C[C@]1([C@@]8(CC[C@H]7C6(C)C)C)C)O)(C)C)C)C(=O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C59H96O27/c1-23-32(64)35(67)39(71)49(78-23)85-45-36(68)34(66)25(19-60)79-51(45)83-43-41(73)44(47(74)75)84-52(46(43)86-50-40(72)37(69)42(26(20-61)80-50)82-48-38(70)33(65)24(62)21-76-48)81-31-11-12-55(6)27(54(31,4)5)9-13-56(7)28(55)10-14-59-29-17-53(2,3)15-16-58(29,22-77-59)30(63)18-57(56,59)8/h23-46,48-52,60-73H,9-22H2,1-8H3,(H,74,75)/t23-,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+,46+,48-,49-,50-,51-,52+,55-,56+,57-,58+,59-/m0/s1
InChIKey
PDCAFVYIKFVFFL-IRJCFPFDSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6R)-4-((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-3-hydroxy-6-(((1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosan-10-yl)oxy)oxane-2-carboxylic acid
CAS: 208599-88-6
CID: 90471010
Formula: C59H96O27
MW: 1237.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1237.4
XLogP3-1
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count27
Rotatable Bond Count13
Exact Mass1236.61389778
Monoisotopic Mass1236.61389778
Topological Polar Surface Area422 Ų
Heavy Atom Count86
Formal Charge0
Complexity2410
Isotope Atom Count0
Defined Atom Stereocenter Count34
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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GTR19180763Primulic acid II
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OR1071368-01Acid-apeg6-acid
MBS6083807-01Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
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