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Bernardioside A

CAT: 0926-WEA36852-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-WEA36852-04Size:50 mg
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CAS Number
121368-52-3
Smiles
C[C@@]12CC[C@@H]3[C@@] ([C@H]1CC=C4[C@]2 (C[C@H] ([C@@]5 ([C@H]4CC (CC5) (C) C) C (=O) O) O) C) (C[C@@H] ([C@@H] ([C@@]3 (C) CO) O[C@H]6[C@@H] ([C@H] ([C@@H] ([C@H] (O6) CO) O) O) O) O) C
Molecular Formula
C36H58O11
Molecular Weight
666.85 g/mol
Controlled
No

Chemical Information

Bernardioside A
CAS Number121368-52-3
PubChem CID14699964
IUPAC Name(4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC36H58O11
Molecular Weight666.8
XLogP3.1
Topological Polar Surface Area197
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count47
Formal Charge0
Complexity1270
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C
InChI
InChI=1S/C36H58O11/c1-31(2)11-12-36(30(44)45)19(13-31)18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-34(23,5)35(18,6)15-24(36)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1
InChIKey
XFVGJHHHDVZQFB-FWVVSBQTSA-N
Chemical Structure
2D Structure
2D structure of Bernardioside A
CAS: 121368-52-3
CID: 14699964
Formula: C36H58O11
MW: 666.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.8
XLogP33.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass666.39791266
Monoisotopic Mass666.39791266
Topological Polar Surface Area197 Ų
Heavy Atom Count47
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TBW00116Bernardioside A
371229Bernardioside A discontinued

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