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(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
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ChemBase ID:
176325
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Molecular Formular:
C146H122O26
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Molecular Mass:
2292.51528
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Monoisotopic Mass:
2290.82243402
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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
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Cite this record
CBID:176325 http://www.chembase.cn/molecule-176325.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(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
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IUPAC Traditional name
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(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
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Synonyms
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Pentakis[3,4,5-tris(phenylmethoxy)benzoate] β-D-Glucopyranose
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1,2,3,4,6-Penta-O-(3,4,5-tri-O-benzylgalloyl)-β-D-glucopyranose
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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21
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H Donor
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0
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LogD (pH = 5.5)
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33.045986
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LogD (pH = 7.4)
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33.045986
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Log P
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33.045986
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Molar Refractivity
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651.1704 cm3
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Polarizability
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254.27438 Å3
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Polar Surface Area
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279.18 Å2
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Rotatable Bonds
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61
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent