Home > Compound List > Compound details
2001-95-8 molecular structure
click picture or here to close

6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

ChemBase ID: 102893
Molecular Formular: C54H90N6O18
Molecular Mass: 1111.3218
Monoisotopic Mass: 1110.63116007
SMILES and InChIs

SMILES:
CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
Canonical SMILES:
CC1OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
InChI:
InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)
InChIKey:
FCFNRCROJUBPLU-UHFFFAOYSA-N

Cite this record

CBID:102893 http://www.chembase.cn/molecule-102893.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
IUPAC Traditional name
valinomycin
Synonyms
VALINOMYCIN
CAS Number
2001-95-8
EC Number
217-896-6
PubChem SID
162090098
PubChem CID
5649
CHEMBL
223643
Chemspider ID
21493802
Wikipedia Title
Valinomycin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02105010 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.189129  H Acceptors 12 
H Donor LogD (pH = 5.5) 5.924192 
LogD (pH = 7.4) 5.92413  Log P 5.9241924 
Molar Refractivity 276.8304 cm3 Polarizability 111.62216 Å3
Polar Surface Area 332.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol, ethanol, ethyl acetate, petrol-ether, dichloromethane expand Show data source
Apperance
White solid expand Show data source
Melting Point
172°C –177 °C expand Show data source
184-190°C expand Show data source
Absorption Wavelength
220 nm expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
YV9468000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
I expand Show data source
Australian Hazchem
2XE expand Show data source
Risk Statements
R:27/28 expand Show data source
Safety Statements
R expand Show data source
S:28-29-36/37/39-45 expand Show data source
EU Classification
T2 expand Show data source
EU Hazard Identification Number
6.1B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
Main Hazard
Neurotoxicant expand Show data source
Purity
≥93% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 02105010 external link
Purity: 93%
Crystalline
A metabolite with a broad antibiotic spectrum. Inhibitor of mitochondrial action.

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