Home > Compound List > Compound details
13058-67-8 molecular structure
click picture or here to close

22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-12-butyl-1,3,26-trihydroxy-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

ChemBase ID: 128125
Molecular Formular: C36H53NO13
Molecular Mass: 707.80492
Monoisotopic Mass: 707.35169076
SMILES and InChIs

SMILES:
CCCCC1C/C=C/C=C\C=C\C=C\C(CC2C(C(CC(O2)(CC(CC2C(O2)/C=C/C(=O)O1)O)O)O)C(=O)O)OC1C(C(C(C(O1)C)O)N)O
Canonical SMILES:
CCCCC1C/C=C/C=C\C=C\C=C\C(CC2OC(CC(CC3C(/C=C/C(=O)O1)O3)O)(O)CC(C2C(=O)O)O)OC1OC(C)C(C(C1O)N)O
InChI:
InChI=1S/C36H53NO13/c1-3-4-12-23-13-10-8-6-5-7-9-11-14-24(48-35-33(42)31(37)32(41)21(2)46-35)18-28-30(34(43)44)25(39)20-36(45,50-28)19-22(38)17-27-26(49-27)15-16-29(40)47-23/h5-11,14-16,21-28,30-33,35,38-39,41-42,45H,3-4,12-13,17-20,37H2,1-2H3,(H,43,44)
InChIKey:
MUAOHYJGHYFDSA-UHFFFAOYSA-N

Cite this record

CBID:128125 http://www.chembase.cn/molecule-128125.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
22-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-12-butyl-1,3,26-trihydroxy-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
IUPAC Traditional name
lucimycin
Synonyms
Lucimycin
CAS Number
13058-67-8
PubChem SID
162222439
PubChem CID
57459421
6433568
Wikipedia Title
Lucimycin

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5797393  H Acceptors 13 
H Donor LogD (pH = 5.5) -0.28597295 
LogD (pH = 7.4) -0.28950027  Log P -0.28325337 
Molar Refractivity 183.6086 cm3 Polarizability 71.733345 Å3
Polar Surface Area 230.99 Å2 Rotatable Bonds
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