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1260588-15-5 molecular structure
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(2S,3S,4S,5R,6S)-6-{[(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 176161
Molecular Formular: C33H52O9
Molecular Mass: 592.76058
Monoisotopic Mass: 592.36113324
SMILES and InChIs

SMILES:
C1[C@H](C[C@@H](C/C/1=C\C=C\1/CCC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)(C)C)C)C)C)O)O
Canonical SMILES:
O[C@H]1C[C@H](O)C/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]2O)O)O)(C)C)C)C)C)/C1
InChI:
InChI=1S/C33H52O9/c1-18(8-9-19(2)32(3,4)42-31-28(38)26(36)27(37)29(41-31)30(39)40)24-12-13-25-21(7-6-14-33(24,25)5)11-10-20-15-22(34)17-23(35)16-20/h8-11,18-19,22-29,31,34-38H,6-7,12-17H2,1-5H3,(H,39,40)/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,26+,27+,28-,29+,31+,33-/m1/s1
InChIKey:
AZJXNIVOZPYUJN-ILMLGNIVSA-N

Cite this record

CBID:176161 http://www.chembase.cn/molecule-176161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{[(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{[(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-Octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol 25-β-D-Glucuronide
1α,25-Dihydroxy-19-nor-vitamin D2 25-β-D-Glucuronide
Zemplar 25-β-D-Glucuronide
Paricalcitol 25-β-D-Glucuronide
CAS Number
1260588-15-5
PubChem SID
164232071
PubChem CID
71751431

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P195310 external link Add to cart
PubChem 71751431 external link
Data Source Data ID Price
TRC
P195310 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7092464  H Acceptors
H Donor LogD (pH = 5.5) 1.0180767 
LogD (pH = 7.4) -0.4937807  Log P 2.8079503 
Molar Refractivity 160.2293 cm3 Polarizability 62.910744 Å3
Polar Surface Area 156.91 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P195310 external link
The glucuonide metabolite of Paricalcitol (P195300) in mammalian bile.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • LeVan L.W., et al.: Biochemistry, 20, 222 (1981)
  • • Litwiller, R.D., J. Biol. Chem., 257, 7491 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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