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trans-Doxercalciferol

CAT: 0607-BA9278-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA9278-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
74007-20-8
Form
A solid
Molecular Formula
C28H44O2
Molecular Weight
412.65
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1alpha,3beta,5E,7E,22E)-
CAS Number74007-20-8
PubChem CID46705423
IUPAC Nametrans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC28H44O2
Molecular Weight412.6
XLogP6.3
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity712
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12+/t19-,20+,24+,25+,26-,27-,28+/m0/s1
InChIKey
HKXBNHCUPKIYDM-HBZIUUSASA-N
Chemical Structure
2D Structure
2D structure of 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol, (1alpha,3beta,5E,7E,22E)-
CAS: 74007-20-8
CID: 46705423
Formula: C28H44O2
MW: 412.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.6
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass412.334130642
Monoisotopic Mass412.334130642
Topological Polar Surface Area40.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity712
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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