Home > Compound List > Compound details
122625-60-9 molecular structure
click picture or here to close

(2S,3R,4S,5R,6R)-3,4,5-tris[3,4,5-tris(benzyloxy)benzoyloxy]-6-{[3,4,5-tris(benzyloxy)benzoyloxy]methyl}oxan-2-yl 3,4,5-tris(benzyloxy)benzoate

ChemBase ID: 176325
Molecular Formular: C146H122O26
Molecular Mass: 2292.51528
Monoisotopic Mass: 2290.82243402
SMILES and InChIs

SMILES:
O1[C@@H](OC(=O)c2cc(c(c(c2)OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)[C@@H](OC(=O)c2cc(c(c(c2)OCc2ccccc2)OCc2ccccc2)OCc2ccccc2)[C@H]([C@@H]([C@@H]1COC(=O)c1cc(c(c(c1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OC(=O)c1cc(c(c(c1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OC(=O)c1cc(c(c(c1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
O=C(c1cc(OCc2ccccc2)c(c(c1)OCc1ccccc1)OCc1ccccc1)O[C@@H]1[C@H](COC(=O)c2cc(OCc3ccccc3)c(c(c2)OCc2ccccc2)OCc2ccccc2)O[C@H]([C@H]([C@H]1OC(=O)c1cc(OCc2ccccc2)c(c(c1)OCc1ccccc1)OCc1ccccc1)OC(=O)c1cc(OCc2ccccc2)c(c(c1)OCc1ccccc1)OCc1ccccc1)OC(=O)c1cc(OCc2ccccc2)c(c(c1)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C146H122O26/c147-141(117-76-122(152-86-102-46-16-1-17-47-102)133(162-96-112-66-36-11-37-67-112)123(77-117)153-87-103-48-18-2-19-49-103)167-101-132-138(169-142(148)118-78-124(154-88-104-50-20-3-21-51-104)134(163-97-113-68-38-12-39-69-113)125(79-118)155-89-105-52-22-4-23-53-105)139(170-143(149)119-80-126(156-90-106-54-24-5-25-55-106)135(164-98-114-70-40-13-41-71-114)127(81-119)157-91-107-56-26-6-27-57-107)140(171-144(150)120-82-128(158-92-108-58-28-7-29-59-108)136(165-99-115-72-42-14-43-73-115)129(83-120)159-93-109-60-30-8-31-61-109)146(168-132)172-145(151)121-84-130(160-94-110-62-32-9-33-63-110)137(166-100-116-74-44-15-45-75-116)131(85-121)161-95-111-64-34-10-35-65-111/h1-85,132,138-140,146H,86-101H2/t132-,138-,139+,140-,146+/m1/s1
InChIKey:
DXBOPZWOODFFKH-JKUAIIEZSA-N

Cite this record

CBID:176325 http://www.chembase.cn/molecule-176325.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5R,6R)-3,4,5-tris[3,4,5-tris(benzyloxy)benzoyloxy]-6-{[3,4,5-tris(benzyloxy)benzoyloxy]methyl}oxan-2-yl 3,4,5-tris(benzyloxy)benzoate
IUPAC Traditional name
(2S,3R,4S,5R,6R)-3,4,5-tris[3,4,5-tris(benzyloxy)benzoyloxy]-6-{[3,4,5-tris(benzyloxy)benzoyloxy]methyl}oxan-2-yl 3,4,5-tris(benzyloxy)benzoate
Synonyms
Pentakis[3,4,5-tris(phenylmethoxy)benzoate] β-D-Glucopyranose
1,2,3,4,6-Penta-O-(3,4,5-tri-O-benzylgalloyl)-β-D-glucopyranose
CAS Number
122625-60-9
PubChem SID
164232235
PubChem CID
16153616

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P274050 external link Add to cart
PubChem 16153616 external link
Data Source Data ID Price
TRC
P274050 external link Add to cart Please log in.
Data Source Data ID
PubChem 16153616 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 21  H Donor
LogD (pH = 5.5) 33.045986  LogD (pH = 7.4) 33.045986 
Log P 33.045986  Molar Refractivity 651.1704 cm3
Polarizability 254.27438 Å3 Polar Surface Area 279.18 Å2
Rotatable Bonds 61  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Brown Solid expand Show data source
Melting Point
56-58°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

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