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4a,25-Dihydroxy Vitamin D3

CAT: 0572-TRC-D455010-5MGSize: 5 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-D455010-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1374022-57-7
Synonyms
(3alpha,4beta,5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,4,25-triol;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: II
Smiles
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C\3/[C@H](O)[C@@H](O)CCC3=C)\CCC[C@]12C
Molecular Formula
C27H44O3
Molecular Weight
416.64
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

4a,25-Dihydroxy Vitamin D3
CAS Number1374022-57-7
PubChem CID169438662
IUPAC Namecis-(1S,2S,3Z)-3-[(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]-4-methylidenecyclohexane-1,2-diol
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP5.1
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity688
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/[C@@H]([C@H](CCC3=C)O)O)C
InChI
InChI=1S/C27H44O3/c1-18-10-15-24(28)25(29)21(18)12-11-20-9-7-17-27(5)22(13-14-23(20)27)19(2)8-6-16-26(3,4)30/h11-12,19,22-25,28-30H,1,6-10,13-17H2,2-5H3/b20-11+,21-12-/t19-,22-,23+,24+,25+,27-/m1/s1
InChIKey
XJPACCVLRWWBGH-UENJXAMPSA-N
Chemical Structure
2D Structure
2D structure of 4a,25-Dihydroxy Vitamin D3
CAS: 1374022-57-7
CID: 169438662
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass416.32904526
Monoisotopic Mass416.32904526
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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