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Becocalcidiol

CAT: 0013-GTR19195447-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195447-01Size:25 mg
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Description
Becocalcidiol
CAS Number
524067-21-8
Smiles
CC[C@H] (C) [C@H]1CC[C@@H]2[C@]1 (C) CCC\C2=C/C=C1/C[C@@H] (O) C (=C) [C@H] (O) C1
Molecular Formula
C23H2O2
Molecular Weight
310.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Becocalcidiol

Becocalcidiol is an organic molecular entity.

CAS Number524067-21-8
PubChem CID5289547
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
Molecular FormulaC23H36O2
Molecular Weight344.5
XLogP4.7
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity557
SMILES
CC[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C
InChI
InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1
InChIKey
QSLUXQQUPXBIHH-YHSKWIAJSA-N
Chemical Structure
2D Structure
2D structure of Becocalcidiol
CAS: 524067-21-8
CID: 5289547
Formula: C23H36O2
MW: 344.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.5
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass344.271530387
Monoisotopic Mass344.271530387
Topological Polar Surface Area40.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity557
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5779944Becocalcidiol

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