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Acetylthevetin A

CAT: 0931-T83189-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T83189-01Size:1 mg
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CAS Number
1356494-03-5
Bioactivity
Acetylthevetin A, a natural product, is isolated from the oleander (Cascabela thevetioides) [1].
Smiles
C(=O)[C@@]12[C@@]3([C@]([C@]4(O)[C@](C)(CC3)[C@H](CC4)C=5COC(=O)C5)(CC[C@@]1(C[C@@H](O[C@H]6[C@@H](OC(C)=O)[C@H](OC)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H](C)O6)CC2)[H])[H])[H]
Molecular Formula
C44H66O20
Molecular Weight
914.98
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Acetylthevetin A

agnuside has been reported in Thevetia peruviana with data available.

CAS Number1356494-03-5
PubChem CID102341662
IUPAC Name[(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate
Molecular FormulaC44H66O20
Molecular Weight915.0
XLogP-2.4
Topological Polar Surface Area296
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count20
Rotatable Bond Count13
Heavy Atom Count64
Formal Charge0
Complexity1730
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)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C44H66O20/c1-19-36(64-40-35(54)33(52)31(50)28(63-40)17-58-39-34(53)32(51)30(49)27(15-45)62-39)37(56-4)38(60-20(2)47)41(59-19)61-23-7-11-43(18-46)22(14-23)5-6-26-25(43)8-10-42(3)24(9-12-44(26,42)55)21-13-29(48)57-16-21/h13,18-19,22-28,30-41,45,49-55H,5-12,14-17H2,1-4H3/t19-,22+,23-,24+,25-,26+,27+,28+,30+,31+,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42+,43+,44-/m0/s1
InChIKey
UUHPKSYVONCTBB-HRSMOJDTSA-N
Chemical Structure
2D Structure
2D structure of Acetylthevetin A
CAS: 1356494-03-5
CID: 102341662
Formula: C44H66O20
MW: 915.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight915.0
XLogP3-2.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count20
Rotatable Bond Count13
Exact Mass914.41474449
Monoisotopic Mass914.41474449
Topological Polar Surface Area296 Ų
Heavy Atom Count64
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5824838Acetylthevetin A
GTR19277941-01Acetylthevetin C
GTR19230070-012'-epi-2'-O-Acetylthevetin B

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