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57918-08-8 molecular structure
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(2S,3S,4S,5R,6R)-6-{[(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 179541
Molecular Formular: C33H52O7
Molecular Mass: 560.76178
Monoisotopic Mass: 560.371304
SMILES and InChIs

SMILES:
C1[C@H](CCC(=C)/C/1=C\C=C/1\[C@H]2[C@](CCC1)([C@H](CC2)[C@@H](CCCC(C)C)C)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O)O)O
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@H](CCC1=C)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)C)C
InChI:
InChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13-/t21-,24+,25-,26+,27+,28+,29-,30+,32-,33-/m1/s1
InChIKey:
HSMHKPFJPOTDCW-MFDWXRHISA-N

Cite this record

CBID:179541 http://www.chembase.cn/molecule-179541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6R)-6-{[(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
vitamin D3 glucosiduronate
Synonyms
(3β,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-yl β-D-Glucopyranosiduronic Acid
Cholecalciferol Glucuronide
Vitamin D3 β-D-Glucuronide
CAS Number
57918-08-8
PubChem SID
164235451
PubChem CID
24779623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V676050 external link Add to cart
PubChem 24779623 external link
Data Source Data ID Price
TRC
V676050 external link Add to cart Please log in.
Data Source Data ID
PubChem 24779623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5609818  H Acceptors
H Donor LogD (pH = 5.5) 3.7419229 
LogD (pH = 7.4) 2.3186324  Log P 5.6748996 
Molar Refractivity 155.5052 cm3 Polarizability 61.630653 Å3
Polar Surface Area 116.45 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
125-125°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - V676050 external link
A metabolite of Vitamin D3.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bell, P.A., et al.: Biochem. J., et al.: 115, 663 (1969)
  • • Kumar, R.S., et al.: J. Clin. Invest., 65, 277 (1969)
  • • Shimada, K., et al.: Biol. Pharm. Bull., 19, 491 (1969)
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PATENTS

PATENTS

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INTERNET

INTERNET

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