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Rediocide A

CAT: 0926-FLA56585-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FLA56585-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
280565-85-7
MDL Number
MFCD20260932
Smiles
CC1CC2C34C (C5C6 (C (C3C7C (O7) (C (C2 (C1OC (=O) C=CC=CC (C8CCC (C8C) CC6 (C) O) OC (=O) CC (C) C) O) O) CO) OC (O5) (O4) C9=CC=CC=C9) O) C
Molecular Formula
C44H58O13
Molecular Weight
794.9 g/mol
Controlled
No

Chemical Information

Rediocide A

rediocide A has been reported in Trigonostemon reidioides with data available.

CAS Number280565-85-7
PubChem CID44575544
IUPAC Name[(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16E,18S,19S,22R,24R,25S,26R,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] 3-methylbutanoate
Molecular FormulaC44H58O13
Molecular Weight794.9
XLogP3.8
Topological Polar Surface Area194
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count57
Formal Charge0
Complexity1680
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C/[C@@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)CC(C)C)O)O)CO)OC(O5)(O4)C9=CC=CC=C9)O)C
InChI
InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10+,15-11+/t23-,24-,25+,26+,28-,29-,30+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44?/m0/s1
InChIKey
ZAVYYYQORHVVFN-BDGVIKSFSA-N
Chemical Structure
2D Structure
2D structure of Rediocide A
CAS: 280565-85-7
CID: 44575544
Formula: C44H58O13
MW: 794.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight794.9
XLogP33.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass794.38774190
Monoisotopic Mass794.38774190
Topological Polar Surface Area194 Ų
Heavy Atom Count57
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19180110Rediocide A
HY-136799Rediocide C

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