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(24R) -MC 976 0.5mg

CAT: 0628-A14960-0.5Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0628-A14960-0.5Size:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
112828-09-8

Chemical Information

Calcipotriol EP Impurity E
CAS Number112828-09-8
PubChem CID71576664
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-cyclopropyl-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H42O3
Molecular Weight414.6
XLogP4.7
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity703
SMILES
C[C@H](CC[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H42O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h7,10,17,20,22-26,28-30H,2,4-6,8-9,11-16H2,1,3H3/b19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
InChIKey
NQHWMFGCRBTMOO-AOLSRVLUSA-N
Chemical Structure
2D Structure
2D structure of Calcipotriol EP Impurity E
CAS: 112828-09-8
CID: 71576664
Formula: C27H42O3
MW: 414.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.6
XLogP34.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass414.31339520
Monoisotopic Mass414.31339520
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity703
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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