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Nudiposide

CAT: 0926-MCA05846-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-MCA05846-03Size:50 mg
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CAS Number
62058-46-2
Smiles
COC (=O) CC (=O) CC1=CC=C (C=C1) [N+] (=O) [O-]
Molecular Formula
C27H36O12
Molecular Weight
552.60 g/mol
Controlled
No

Chemical Information

Nudiposide

Nudiposide has been reported in Litsea glutinosa, Berchemia floribunda, and other organisms with data available.

CAS Number62058-46-2
PubChem CID14521040
IUPAC Name(2R,3R,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
Molecular FormulaC27H36O12
Molecular Weight552.6
XLogP0.5
Topological Polar Surface Area177
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count39
Formal Charge0
Complexity744
SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O
InChI
InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16-,20+,22+,25-,27-/m1/s1
InChIKey
GWDZRGQRNHELQM-NHJKQUFYSA-N
Chemical Structure
2D Structure
2D structure of Nudiposide
CAS: 62058-46-2
CID: 14521040
Formula: C27H36O12
MW: 552.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.6
XLogP30.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass552.22067658
Monoisotopic Mass552.22067658
Topological Polar Surface Area177 Ų
Heavy Atom Count39
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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