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50-14-6 molecular structure
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3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

ChemBase ID: 102156
Molecular Formular: C28H44O
Molecular Mass: 396.64836
Monoisotopic Mass: 396.33921603
SMILES and InChIs

SMILES:
CC(C)C(C)/C=C/C(C)C1CCC2/C(=C\C=C/3\CC(O)CCC3=C)/CCCC12C
Canonical SMILES:
OC1CCC(=C)/C(=C\C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1
InChI:
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3
InChIKey:
MECHNRXZTMCUDQ-UHFFFAOYSA-N

Cite this record

CBID:102156 http://www.chembase.cn/molecule-102156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
IUPAC Traditional name
3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
Synonyms
VITAMIN D2 WATER DISPERSABLE USP GRADE
VIOSTEROL (IN CORN OIL)
Vitamin D2
d-Arthin
Mykostin
Viosterol
CALCIFEROL IN A GELATIN MATRIX
Ergocalciferol
Vitamin D2
CALCIFEROL USP GRADE
CAS Number
50-14-6
57-87-4
EC Number
200-014-9
200-352-7
PubChem SID
162088416
PubChem CID
71299657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71299657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.384342  H Acceptors
H Donor LogD (pH = 5.5) 7.050558 
LogD (pH = 7.4) 7.050558  Log P 7.050558 
Molar Refractivity 128.8897 cm3 Polarizability 49.86576 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-118 °C expand Show data source
168 expand Show data source
Storage Condition
2-8°C expand Show data source
2-8°C, Desiccate, Store Under Nitrogen, Protect from light expand Show data source
Room Temperature (15-30°C) expand Show data source
RTECS
KE1050000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Australian Hazchem
2XE expand Show data source
Risk Statements
R:28-34 expand Show data source
Safety Statements
S:27/28-29-36/37/39-45 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
Grade
USP expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02101196 external link
Ergosterol, Vitamin D2
Adjusted to yield 850,000 I.U./g.
USP grade calciferol in a gelatin matrix.
MP Biomedicals - 02100383 external link
Crystalline
Protect from light and air
40 units Vitamin D/μg
MP Biomedicals - 02103279 external link
Dry
Ergocalciferol
500,000 U.S.P. units D2 per gram
MP Biomedicals - 02103253 external link
Irradiated ergosterol: 1 million USP units
Vitamin D per gram in corn oil.
Not precipitated by digitonin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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