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

ChemBase ID: 127282
Molecular Formular: C28H44O
Molecular Mass: 396.64836
Monoisotopic Mass: 396.33921603
SMILES and InChIs

SMILES:
O[C@@H]1C/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)/C(=C)CC1
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/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey:
MECHNRXZTMCUDQ-FWTXJDITSA-N

Cite this record

CBID:127282 http://www.chembase.cn/molecule-127282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
IUPAC Traditional name
(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
Synonyms
Drisdol (Sanofi-Synthelabo)
Calcidol (Patrin Pharma)
Ergocalciferol
CAS Number
50-14-6
PubChem SID
162221603
PubChem CID
71308193
5280793
CHEBI ID
28934
ATC CODE
A11CC01
CHEMBL
1536
Chemspider ID
4444351
DrugBank ID
DB00153
KEGG ID
C05441
Unique Ingredient Identifier
VS041H42XC
Wikipedia Title
Ergocalciferol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

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 Bioassay(PubChem)
Melting Point
114–118 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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