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67-96-9 molecular structure
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(3Z)-3-{2-[(4E)-1-[(3E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol

ChemBase ID: 941
Molecular Formular: C28H46O
Molecular Mass: 398.66424
Monoisotopic Mass: 398.35486609
SMILES and InChIs

SMILES:
OC1C/C(=C/C=C\2/C3C(C(CC3)C(C)/C=C/C(C(C)C)C)(CCC2)C)/C(CC1)C
Canonical SMILES:
OC1CCC(/C(=C\C=C\2/CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1)C
InChI:
InChI=1S/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13-
InChIKey:
ILYCWAKSDCYMBB-AAGLSAJLSA-N

Cite this record

CBID:941 http://www.chembase.cn/molecule-941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-3-{2-[(4E)-1-[(3E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol
3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol
IUPAC Traditional name
dihydrotachysterol
3-{2-[1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol
Brand Name
Antitanil
Calcamine
DHT Intensol
Dichystrolum
Dihydral
Dygratyl
Hytakerol
Parterol
Tachystin
Synonyms
Vitamin D4
Dihydrotachysterol
Dihydrotachysterol
DIHYDROTACHYSTEROL, CRYST
CAS Number
67-96-9
PubChem SID
160964404
PubChem CID
5281010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05213006 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 18.296175  H Acceptors
H Donor LogD (pH = 5.5) 7.398204 
LogD (pH = 7.4) 7.398204  Log P 7.398204 
Molar Refractivity 129.1122 cm3 Polarizability 50.09825 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
Log P 7.86  LOG S -6.5 
Solubility (Water) 1.25e-04 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
7.5 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank
MP Biomedicals - 05213006 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB01070 external link
Item Information
Drug Groups approved
Description A vitamin D that can be regarded as a reduction product of vitamin D2. [PubChem]
Indication Used for the prevention and treatment of rickets or osteomalacia, and to manage hypocalcemia associated with hypoparathyroidism or pseudohypoparathyroidism. Also used for the treatment of vitamin D dependent rickets, rickets or osteomalacia secondary to long-term high dose anticonvulsant therapy, early renal osteodystrophy, osteoporosis (in conjunction with calcium), and hypophosphatemia associated with Fanconi syndrome (with treatment of acidosis).
Pharmacology Dihydrotachysterol is hydroxylated in the liver to 25-hydroxydihydrotachysterol, which is the major circulating active form of the drug. It does not undergo further hydroxylation by the kidney and therefore is the analogue of 1, 25-dihydroxyvitamin D. Dihydrotachysterol is effective in the elevation of serum calcium by stimulating intestinal calcium absorption and mobilizing bone calcium in the absence of parathyroid hormone and of functioning renal tissue. Dihydrotachysterol also increases renal phosphate excretion.
Toxicity Toxicity associated with dihydrotachysterol is similar to that seen with large doses of vitamin D.
Affected Organisms
Humans and other mammals
Protein Binding >99%
References
DeLuca HF: Overview of general physiologic features and functions of vitamin D. Am J Clin Nutr. 2004 Dec;80(6 Suppl):1689S-96S. [Pubmed]
Bosch R, Thijssen JH, Duursma SA: Action and metabolism of dihydrotachysterol2. J Steroid Biochem. 1987;27(4-6):829-36. [Pubmed]
Pierides AM: Pharmacology and therapeutic use of vitamin D and its analogues. Drugs. 1981 Apr;21(4):241-56. [Pubmed]
External Links
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RxList
Drugs.com

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • DeLuca HF: Overview of general physiologic features and functions of vitamin D. Am J Clin Nutr. 2004 Dec;80(6 Suppl):1689S-96S. Pubmed
  • • Bosch R, Thijssen JH, Duursma SA: Action and metabolism of dihydrotachysterol2. J Steroid Biochem. 1987;27(4-6):829-36. Pubmed
  • • Pierides AM: Pharmacology and therapeutic use of vitamin D and its analogues. Drugs. 1981 Apr;21(4):241-56. Pubmed
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PATENTS

PATENTS

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INTERNET

INTERNET

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