Home > Compound List > Compound details
27973-72-4 molecular structure
click picture or here to close

(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

ChemBase ID: 128843
Molecular Formular: C25H45NO9
Molecular Mass: 503.6261
Monoisotopic Mass: 503.30943203
SMILES and InChIs

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
Canonical 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
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

Cite this record

CBID:128843 http://www.chembase.cn/molecule-128843.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
Pederine
Pederin
CAS Number
27973-72-4
PubChem SID
162223147
PubChem CID
5381287
Wikipedia Title
Pederin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

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 cm3 Polarizability 51.78329 Å3
Polar Surface Area 124.94 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle