CAS 50-14-6|CAS 57-87-4|3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol|CALCIFEROL IN A GELATIN MATRIX|3-{2-[1-(5,6-dimethylhept-...

General Information

Structure

Molecular Formula

C₂₈H₄₄O

Molecular Mass

396.64836

Exact Mass

396.33921603

Charge

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

Canonic Smiles

OC1CCC(=C)/C(=C\C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1

Isomeric Smiles

CC(C)C(C)/C=C/C(C)C1CCC2/C(=C\C=C/3\CC(O)CCC3=C)/CCCC12C

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

Polarizability

49.86576

Polar Surface Area

20.23

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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

CALCIFEROL IN A GELATIN MATRIXViosterolVitamin D2CALCIFEROL USP GRADEd-ArthinErgocalciferolVitamin D₂MykostinVITAMIN D2 WATER DISPERSABLE USP GRADEVIOSTEROL (IN CORN OIL)

IUPAC name

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

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Physical Property

Melting Point

115-118 °C

168

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02103253

Irradiated ergosterol: 1 million USP units
Vitamin D per gram in corn oil.
Not precipitated by digitonin.

02103279

Dry
Ergocalciferol
500,000 U.S.P. units D₂ per gram

02100383

Crystalline
Protect from light and air
40 units Vitamin D/μg

02101196

Ergosterol, Vitamin D₂Adjusted to yield 850,000 I.U./g.
USP grade calciferol in a gelatin matrix.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

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

CALCIFEROL IN A GELATIN MATRIXViosterolVitamin D2CALCIFEROL USP GRADEd-ArthinErgocalciferolVitamin D₂MykostinVITAMIN D2 WATER DISPERSABLE USP GRADEVIOSTEROL (IN CORN OIL)

IUPAC name

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

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

Molecule Details