Home > Compound List > Compound details
642-15-9 molecular structure
click picture or here to close

(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate

ChemBase ID: 125896
Molecular Formular: C28H40N2O9
Molecular Mass: 548.6252
Monoisotopic Mass: 548.27338087
SMILES and InChIs

SMILES:
O=CNc1cccc(c1O)C(=O)N[C@@H]1C(=O)O[C@H]([C@H](OC(=O)CC(C)C)[C@H](C(=O)O[C@@H]1C)CCCCCC)C
Canonical SMILES:
CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O
InChI:
InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1
InChIKey:
UIFFUZWRFRDZJC-SBOOETFBSA-N

Cite this record

CBID:125896 http://www.chembase.cn/molecule-125896.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate
IUPAC Traditional name
antimycin A
Synonyms
Antimycin A
CAS Number
642-15-9
PubChem SID
162220240
PubChem CID
14957
CHEBI ID
22584
CHEMBL
211501
Chemspider ID
14246
MeSH Name
Antimycin+A
Wikipedia Title
Antimycin_A

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.510312  H Acceptors
H Donor LogD (pH = 5.5) 4.9459143 
LogD (pH = 7.4) 4.7034187  Log P 4.950101 
Molar Refractivity 141.8772 cm3 Polarizability 55.32945 Å3
Polar Surface Area 157.33 Å2 Rotatable Bonds 12 
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