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Hyponine D

CAT: 0926-JKA82331-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-JKA82331-02Size:10 mg
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CAS Number
259823-31-9
Smiles
C[C@H]1[C@@H] (C (=O) O[C@H]2[C@@H] ([C@@H] ([C@]3 ([C@@H] ([C@@H] ([C@@H]4[C@H] ([C@@]3 ([C@@]2 (C) O) O[C@]4 (COC (=O) C5=C1N=CC=C5) C) OC (=O) C6=CC=CC=C6) OC (=O) C) OC (=O) C) COC (=O) C) OC (=O) C) OC (=O) C7=CN=CC=C7) C
Molecular Formula
C47H50N2O18
Molecular Weight
930.91 g/mol
Controlled
No

Chemical Information

Hyponine D

Hyponine D is a macrolide, a pyridine alkaloid, a sesquiterpene alkaloid, a benzoate ester, an acetate ester and a dihydroagarofuran sesquiterpenoid. It has a role as a plant metabolite. It is functionally related to a nicotinic acid.

CAS Number259823-31-9
PubChem CID44593669
IUPAC Name[(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] pyridine-3-carboxylate
Molecular FormulaC47H50N2O18
Molecular Weight930.9
XLogP2.7
Topological Polar Surface Area266
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count20
Rotatable Bond Count15
Heavy Atom Count67
Formal Charge0
Complexity1960
SMILES
CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C
InChI
InChI=1S/C47H50N2O18/c1-23-24(2)40(54)66-37-35(64-42(56)30-16-12-18-48-20-30)39(63-28(6)53)46(22-59-25(3)50)38(62-27(5)52)34(61-26(4)51)32-36(65-41(55)29-14-10-9-11-15-29)47(46,45(37,8)58)67-44(32,7)21-60-43(57)31-17-13-19-49-33(23)31/h9-20,23-24,32,34-39,58H,21-22H2,1-8H3/t23?,24?,32-,34-,35+,36-,37+,38-,39+,44+,45+,46-,47+/m1/s1
InChIKey
BDKQPFFHSCFTQW-UWRKWEHLSA-N
Chemical Structure
2D Structure
2D structure of Hyponine D
CAS: 259823-31-9
CID: 44593669
Formula: C47H50N2O18
MW: 930.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight930.9
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count20
Rotatable Bond Count15
Exact Mass930.30586275
Monoisotopic Mass930.30586275
Topological Polar Surface Area266 Ų
Heavy Atom Count67
Formal Charge0
Complexity1960
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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