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Ciwujianoside A1

CAT: 0926-VEA76865-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-VEA76865-01Size:10 mg
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CAS Number
120768-65-2
Smiles
C[C@@H]1O[C@@H] (O[C@@H]2[C@@H] (O) [C@H] (O) [C@@H] (OC[C@@H]3O[C@H] (OC (=O) [C@@]45CCC (C) (C) C[C@@H]4C4=CC[C@H]6[C@]7 (C) CC[C@@H] (O[C@H]8OC[C@@H] (O) [C@@H] (O) [C@@H]8O[C@@H]8O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]8O) C (C) (C) [C@H]7CC[C@]6 (C) [C@@]4 (C) CC5) [C@@H] (O) [C@H] (O) [C@H]3O) O[C@H]2CO) [C@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C59H96O26
Molecular Weight
1,221.38 g/mol
Controlled
No

Chemical Information

Ciwujianoside A1

Ciwujianoside A1 has been reported in Caulophyllum thalictroides, Fatsia japonica, and other organisms with data available.

CAS Number120768-65-2
PubChem CID21607574
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC59H96O26
Molecular Weight1221.4
XLogP-1.2
Topological Polar Surface Area413
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count26
Rotatable Bond Count14
Heavy Atom Count85
Formal Charge0
Complexity2370
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(21-61)80-48(45(74)41(46)70)77-23-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-52-47(35(64)27(62)22-76-52)84-50-43(72)39(68)36(65)28(20-60)79-50/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
InChIKey
JYQWZASHCQTVLM-AQYGZFFOSA-N
Chemical Structure
2D Structure
2D structure of Ciwujianoside A1
CAS: 120768-65-2
CID: 21607574
Formula: C59H96O26
MW: 1221.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1221.4
XLogP3-1.2
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count26
Rotatable Bond Count14
Exact Mass1220.61898316
Monoisotopic Mass1220.61898316
Topological Polar Surface Area413 Ų
Heavy Atom Count85
Formal Charge0
Complexity2370
Isotope Atom Count0
Defined Atom Stereocenter Count32
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
N1951-5Ciwujianoside-B
TBW00827Ciwujianoside A1
HY-N8763-01Ciwujianoside E
HY-N0307-01Ciwujianoside B
HY-N12294-01Ciwujianoside D2
MBS5824363Ciwujianoside C1
MBS5824362Ciwujianoside C4
GTR19183043Ciwujianoside C3
HY-N12297-01Ciwujianoside C2
HY-N12295-01Ciwujianoside D1

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