CAS 27973-72-4|(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide|p...

General Information

Structure

Molecular Formula

C₂₅H₄₅NO₉

Molecular Mass

503.6261

Exact Mass

503.30943203

Charge

InChI

InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1

InChIKey

ZNEZZONMADKYTB-VRCUBXEUSA-N

Canonic Smiles

COC[C@H](C[C@H]1O[C@@H](C[C@H](C1(C)C)O)[C@@H](NC(=O)[C@H]([C@@]1(OC)CC(=C)[C@H]([C@H](O1)C)C)O)OC)OC

Isomeric Smiles

C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@H]([C@@H]1C[C@H](C([C@H](O1)C[C@@H](COC)OC)(C)C)O)OC)O)OC)C

Calculated Properties

JChem

Acid pKa

11.140485

H Acceptors

H Donor

LogD (pH = 5.5)

1.0638865

LogD (pH = 7.4)

1.0638105

Log P

1.0638875

Molar Refractivity

128.4824

Polarizability

51.78329

Polar Surface Area

124.94

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl](methoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

IUPAC Traditional name

pederin

Synonyms

PederinePederin

Names and Identifiers

Registration numbers

PubChem CID

5381287

CAS Number

27973-72-4

Wikipedia Title

Pederin