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Eldecalcitol Impurity 9

CAT: 1299-RM-E120409-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E120409-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
158689-03-3
Synonyms
(1R,2R,3S, Z) -5- (2- ((1R,3aS,7aR, E) -1- ((R) -6-hydroxy-6-methylheptan-2-yl) -7a-methyloctahydro-4H-inden-4-ylidene) ethylidene) -2- (3-hydroxypropoxy) -4-methylenecyclohexane-1,3-diol
Molecular Formula
C30H50O5
Molecular Weight
490.73
Target Alternative Name
Eldecalcitol
Product Name Synonym
(1R,2R,3S, Z) -5- (2- ((1R,3aS,7aR, E) -1- ((R) -6-hydroxy-6-methylheptan-2-yl) -7a-methyloctahydro-4H-inden-4-ylidene) ethylidene) -2- (3-hydroxypropoxy) -4-methylenecyclohexane-1,3-diol

Chemical Information

(5Z,7E)-(1S,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
CAS Number158689-03-3
PubChem CID9547582
IUPAC Name(1R,2R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC30H50O5
Molecular Weight490.7
XLogP4.3
Topological Polar Surface Area90.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity784
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@H](C3=C)O)OCCCO)O)C
InChI
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27+,28-,30-/m1/s1
InChIKey
FZEXGDDBXLBRTD-BVJXYISBSA-N
Chemical Structure
2D Structure
2D structure of (5Z,7E)-(1S,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
CAS: 158689-03-3
CID: 9547582
Formula: C30H50O5
MW: 490.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.7
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass490.36582469
Monoisotopic Mass490.36582469
Topological Polar Surface Area90.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity784
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

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