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106361-90-4 molecular structure
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(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-{2-[(1Z)-6-methylidenecyclohex-2-en-1-ylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-methylheptan-2-ol

ChemBase ID: 165717
Molecular Formular: C27H42O
Molecular Mass: 382.62178
Monoisotopic Mass: 382.32356596
SMILES and InChIs

SMILES:
C1=CCCC(=C)/C/1=C\C=C/1\[C@H]2[C@](CCC1)([C@H](CC2)[C@@H](CCCC(C)(C)O)C)C
Canonical SMILES:
C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C=CCCC1=C)CCCC(O)(C)C
InChI:
InChI=1S/C27H42O/c1-20-10-6-7-12-22(20)14-15-23-13-9-19-27(5)24(16-17-25(23)27)21(2)11-8-18-26(3,4)28/h7,12,14-15,21,24-25,28H,1,6,8-11,13,16-19H2,2-5H3/b22-14-,23-15+/t21-,24-,25+,27-/m1/s1
InChIKey:
ZLBQPHBBQMXNSX-JRQXVFDWSA-N

Cite this record

CBID:165717 http://www.chembase.cn/molecule-165717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-{2-[(1Z)-6-methylidenecyclohex-2-en-1-ylidene]ethylidene}-octahydro-1H-inden-1-yl]-2-methylheptan-2-ol
IUPAC Traditional name
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-{2-[(1Z)-6-methylidenecyclohex-2-en-1-ylidene]ethylidene}-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
Synonyms
3-Dehydroxy-3-ene-25-ol Vitamin D3
(5Z,7E)-9,10-Secocholesta-3,5,7,10(19)-tetraen-25-ol, 3-Dehydroxy 25-Hydroxy-Vitamin D3-3-ene
CAS Number
106361-90-4
PubChem SID
162259850
PubChem CID
71315355

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D230610 external link Add to cart
PubChem 71315355 external link
Data Source Data ID Price
TRC
D230610 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315355 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.53077  H Acceptors
H Donor LogD (pH = 5.5) 6.679143 
LogD (pH = 7.4) 6.679143  Log P 6.679143 
Molar Refractivity 124.5077 cm3 Polarizability 48.018883 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)
Solubility
Dichloromethane expand Show data source
Diethyl Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D230610 external link
Vitamin D3 derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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