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Cynanoside F

CAT: 0926-AXC02950-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-AXC02950-01Size:5 mg
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CAS Number
1800029-50-8
Smiles
CC1C (C (CC (O1) OC2C (OC (CC2O) OC3C (OC (CC3OC) OC4CC5=CCC6C (C5 (CC4O) C) CCC7=COC8 (C7C (CO8) OC6=O) C) C) C) OC) O
Molecular Formula
C41H62O15
Molecular Weight
794.9 g/mol
Controlled
No

Chemical Information

Cynanoside F
CAS Number1800029-50-8
PubChem CID154804609
IUPAC Name(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
Molecular FormulaC41H62O15
Molecular Weight794.9
XLogP1.8
Topological Polar Surface Area179
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Heavy Atom Count56
Formal Charge0
Complexity1490
SMILES
C[C@@H]1[C@H]([C@@H](C[C@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CCC7=CO[C@@]8([C@H]7[C@@H](CO8)OC6=O)C)C)C)OC)O
InChI
InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20-,21-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-,40+,41+/m1/s1
InChIKey
BRAQGYOYQRQKSH-QDSGIGJGSA-N
Chemical Structure
2D Structure
2D structure of Cynanoside F
CAS: 1800029-50-8
CID: 154804609
Formula: C41H62O15
MW: 794.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight794.9
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count15
Rotatable Bond Count8
Exact Mass794.40887127
Monoisotopic Mass794.40887127
Topological Polar Surface Area179 Ų
Heavy Atom Count56
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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