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Paricalcitol

CAT: 0127-BUP04525-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04525-05Size:100 mg
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CAS Number
131918-61-1
Purity
=98%
Smiles
[H][C@@]12CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)(C)O)[C@@]1(C)CCC\C2=C/C=C1C[C@@H](O)C[C@H](O)C1

Chemical Information

Paricalcitol

Paricalcitol is a seco-cholestane and a hydroxy seco-steroid. It has a role as an antiparathyroid drug. It is functionally related to a vitamin D2.

CAS Number131918-61-1
PubChem CID5281104
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP5
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity676
SMILES
C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1
InChIKey
BPKAHTKRCLCHEA-UBFJEZKGSA-N
Chemical Structure
2D Structure
2D structure of Paricalcitol
CAS: 131918-61-1
CID: 5281104
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP35
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass416.32904526
Monoisotopic Mass416.32904526
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity676
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A3702-1Paricalcitol
CS-O-06853Paricalcitol-d6
HY-50919RParicalcitol (Standard)

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