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

ChemBase ID: 312933
Molecular Formular: C28H44O
Molecular Mass: 396.64836
Monoisotopic Mass: 396.33921603
SMILES and InChIs

SMILES:
[C@@]12([C@H](/C(=C/C=C/3\C(=C)CC[C@@H](C3)O)/CCC2)CC[C@@H]1[C@@H](/C=C/[C@@H](C(C)C)C)C)C
Canonical SMILES:
O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](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/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey:
MECHNRXZTMCUDQ-RKHKHRCZSA-N

Cite this record

CBID:312933 http://www.chembase.cn/molecule-312933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
IUPAC Traditional name
ergocalciferol
Synonyms
Vitamin D2 (Ergocalciferol)
CAS Number
50-14-6

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4035 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

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

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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