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Oblonganoside B

CAT: 0931-TN7357-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7357-01Size:10 mg
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CAS Number
943021-89-4
Target
Others
Related Pathways
Others
Bioactivity
Oblonganoside B is a natural product that can be used as a reference standard. The CAS number of Oblonganoside B is 943021-89-4.
Smiles
C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(=O)[C@]23[C@](C=4[C@@](C)(CC2)[C@@]5(C)[C@](CC4)([C@]6(C)[C@@](CC5)(C(C)(C)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)CO7)CC6)[H])[H])(C(C)=C(C)CC3)[H]
Molecular Formula
C41H64O12
Molecular Weight
749
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oblonganoside B

Oblonganoside B has been reported in Ilex oblonga with data available.

CAS Number943021-89-4
PubChem CID131676024
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
Molecular FormulaC41H64O12
Molecular Weight748.9
XLogP2.8
Topological Polar Surface Area196
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count53
Formal Charge0
Complexity1490
SMILES
CC1=C([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C
InChI
InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,23-35,42-48H,9-19H2,1-7H3/t23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,38-,39+,40+,41-/m0/s1
InChIKey
FZAISUXFKLLWQD-REUGKSLLSA-N
Chemical Structure
2D Structure
2D structure of Oblonganoside B
CAS: 943021-89-4
CID: 131676024
Formula: C41H64O12
MW: 748.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight748.9
XLogP32.8
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass748.43977747
Monoisotopic Mass748.43977747
Topological Polar Surface Area196 Ų
Heavy Atom Count53
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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