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140395-31-9 molecular structure
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(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(octyloxy)-5,10,15,20,25,30-hexakis[(octyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane

ChemBase ID: 158365
Molecular Formular: C180H348O30
Molecular Mass: 2992.67112
Monoisotopic Mass: 2990.57054974
SMILES and InChIs

SMILES:
CCCCCCCCOC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)COCCCCCCCC)COCCCCCCCC)COCCCCCCCC)COCCCCCCCC)COCCCCCCCC)OCCCCCCCC)OCCCCCCCC
Canonical SMILES:
CCCCCCCCO[C@H]1[C@@H]2O[C@@H]([C@H]([C@@H]1OCCCCCCCC)O[C@H]1O[C@H](COCCCCCCCC)[C@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@H]1O[C@H](COCCCCCCCC)[C@H]([C@@H]([C@H]1OCCCCCCCC)OCCCCCCCC)O[C@H]1O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O2)[C@H](OCCCCCCCC)[C@H]4OCCCCCCCC)COCCCCCCCC)[C@H](OCCCCCCCC)[C@H]3OCCCCCCCC)COCCCCCCCC)[C@H](OCCCCCCCC)[C@H]1OCCCCCCCC)COCCCCCCCC)COCCCCCCCC
InChI:
InChI=1S/C180H348O30/c1-19-37-55-73-91-109-127-181-145-151-157-163(187-133-115-97-79-61-43-25-7)169(193-139-121-103-85-67-49-31-13)175(199-151)206-158-152(146-182-128-110-92-74-56-38-20-2)201-177(171(195-141-123-105-87-69-51-33-15)164(158)188-134-116-98-80-62-44-26-8)208-160-154(148-184-130-112-94-76-58-40-22-4)203-179(173(197-143-125-107-89-71-53-35-17)166(160)190-136-118-100-82-64-46-28-10)210-162-156(150-186-132-114-96-78-60-42-24-6)204-180(174(198-144-126-108-90-72-54-36-18)168(162)192-138-120-102-84-66-48-30-12)209-161-155(149-185-131-113-95-77-59-41-23-5)202-178(172(196-142-124-106-88-70-52-34-16)167(161)191-137-119-101-83-65-47-29-11)207-159-153(147-183-129-111-93-75-57-39-21-3)200-176(205-157)170(194-140-122-104-86-68-50-32-14)165(159)189-135-117-99-81-63-45-27-9/h151-180H,19-150H2,1-18H3/t151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163+,164+,165+,166+,167+,168+,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-/m1/s1
InChIKey:
RMPVMBYXMRFORE-YHIDQUJYSA-N

Cite this record

CBID:158365 http://www.chembase.cn/molecule-158365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(octyloxy)-5,10,15,20,25,30-hexakis[(octyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane
IUPAC Traditional name
(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(octyloxy)-5,10,15,20,25,30-hexakis[(octyloxy)methyl]-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane
Synonyms
2,3,6-Tri-O-octyl-α-cyclodextrin
Hexakis(2,3,6-tri-O-octyl)-α-cyclodextrin
2,3,6-三-O-辛基-α-环糊精
六(2,3,6-三-O-辛基)-α-环糊精
CAS Number
140395-31-9
MDL Number
MFCD00216715
Beilstein Number
5470739
PubChem SID
162252501
24874516
PubChem CID
10080312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
52587 external link Add to cart Please log in.
Data Source Data ID
PubChem 10080312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 30  H Donor
LogD (pH = 5.5) 56.79039  LogD (pH = 7.4) 56.79039 
Log P 56.79039  Molar Refractivity 860.9982 cm3
Polarizability 347.91058 Å3 Polar Surface Area 276.9 Å2
Rotatable Bonds 150  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
1.14 g/mL at 20 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥97.0% (TLC) expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C180H348O30 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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