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Ejaponine B

CAT: 0013-GTR19279544-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279544-02Size:50 mg
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Description
Ejaponine B is a natural compound found in Tripterygium wilfordii and Begonia fimbristipulata.
CAS Number
1253119-29-7
Smiles
C (OC (C) =O) [C@@]12[C@]3 ([C@H] (O) [C@@] ([C@H] (OC (C) =O) [C@H]1OC (=O) C4=CC=CC=C4) (C (C) (C) O3) [H]) [C@@] (C) (O) C[C@H] (OC (C) =O) [C@@H]2OC (C) =O
Molecular Formula
C30H38O13
Molecular Weight
606.62
Notes
For research use only.

Chemical Information

[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has been reported in Euonymus japonicus with data available.

CAS Number1253119-29-7
PubChem CID163037086
IUPAC Name[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
Molecular FormulaC30H38O13
Molecular Weight606.6
XLogP1
Topological Polar Surface Area181
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count43
Formal Charge0
Complexity1140
SMILES
CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)O)(C)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H38O13/c1-15(31)38-14-29-24(41-18(4)34)20(39-16(2)32)13-28(7,37)30(29)23(35)21(27(5,6)43-30)22(40-17(3)33)25(29)42-26(36)19-11-9-8-10-12-19/h8-12,20-25,35,37H,13-14H2,1-7H3/t20-,21+,22-,23+,24-,25+,28-,29-,30-/m0/s1
InChIKey
NCGQUVSDYGMJGN-HNQVONDTSA-N
Chemical Structure
2D Structure
2D structure of [(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CAS: 1253119-29-7
CID: 163037086
Formula: C30H38O13
MW: 606.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.6
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass606.23124126
Monoisotopic Mass606.23124126
Topological Polar Surface Area181 Ų
Heavy Atom Count43
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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