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Calcipotriol EP Impurity C

CAT: 1299-RM-C120903-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C120903-01Size:10 mg
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CAS Number
113082-99-8
Synonyms
(1R,3S, E) -5- ((E) -2- ((1R,3aS,7aR) -1- ((2R,5S, E) -5-cyclopropyl-5-hydroxypent-3-en-2-yl) -7a-methylhexahydro-1H-inden-4 (2H) -ylidene) ethylidene) -4-methylenecyclohexane-1,3-diol
Molecular Formula
C27H40O3
Molecular Weight
412.62
Target Alternative Name
Calcipotriol
Product Name Synonym
(1R,3S, E) -5- ((E) -2- ((1R,3aS,7aR) -1- ((2R,5S, E) -5-cyclopropyl-5-hydroxypent-3-en-2-yl) -7a-methylhexahydro-1H-inden-4 (2H) -ylidene) ethylidene) -4-methylenecyclohexane-1,3-diol

Chemical Information

Calcipotriol, (5E)-
CAS Number113082-99-8
PubChem CID9801803
IUPAC Nametrans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H40O3
Molecular Weight412.6
XLogP4.3
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity743
SMILES
C[C@H](/C=C/[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/C27H40O3/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/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10+/t17-,22-,23-,24+,25-,26+,27-/m1/s1
InChIKey
LWQQLNNNIPYSNX-GMGGYIQASA-N
Chemical Structure
2D Structure
2D structure of Calcipotriol, (5E)-
CAS: 113082-99-8
CID: 9801803
Formula: C27H40O3
MW: 412.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.6
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass412.29774513
Monoisotopic Mass412.29774513
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity743
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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