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Thevebioside

CAT: 0926-PEA58647-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-PEA58647-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
114586-47-9
MDL Number
MFCD01740062
Smiles
CO[C@H]1[C@H] (O) [C@H] (O[C@H]2CC[C@@]3 (C) [C@H] (CC[C@@H]4[C@@H]3CC[C@]3 (C) [C@H] (CC[C@]43O) C3=CC (=O) OC3) C2) O[C@@H] (C) [C@@H]1O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C36H56O13
Molecular Weight
696.8 g/mol
Controlled
No

Chemical Information

CID 101632334
CAS Number114586-47-9
PubChem CID101632334
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular FormulaC36H56O13
Molecular Weight696.8
XLogP0.5
Topological Polar Surface Area194
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count49
Formal Charge0
Complexity1260
SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-/m0/s1
InChIKey
LBCSKUSUYQVKDB-BHJCMSARSA-N
Chemical Structure
2D Structure
2D structure of CID 101632334
CAS: 114586-47-9
CID: 101632334
Formula: C36H56O13
MW: 696.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight696.8
XLogP30.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass696.37209184
Monoisotopic Mass696.37209184
Topological Polar Surface Area194 Ų
Heavy Atom Count49
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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