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Tachysterol (>90%)

CAT: 0572-TRC-T004100-1MGSize: 1 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-T004100-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
115-61-7
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(=CCC[C@]12C)\C=C\C3=C(C)CC[C@H](O)C3
Molecular Formula
C28H44O
Molecular Weight
396.65
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

Tachysterol
CAS Number115-61-7
PubChem CID9547230
IUPAC Name(1S)-3-[(E)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
Molecular FormulaC28H44O
Molecular Weight396.6
XLogP7.2
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity691
SMILES
CC1=C(C[C@H](CC1)O)/C=C/C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey
XQFJZHAVTPYDIQ-LETJEVNCSA-N
Chemical Structure
2D Structure
2D structure of Tachysterol
CAS: 115-61-7
CID: 9547230
Formula: C28H44O
MW: 396.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.6
XLogP37.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass396.339216023
Monoisotopic Mass396.339216023
Topological Polar Surface Area20.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity691
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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CatalogName
021223-01Tachysterol
MBS5799711-01Tachysterol 3
MBS6092776-01Dihydro Tachysterol
AR-E01160-01Eldecalcitol Tachysterol-Form
289915-01Tachysterol discontinued. See 021223
AR-V01606-01Ergocalciferol EP Impurity E (Tachysterol)
272291-01Dihydro tachysterol discontinued. See 009867
AR-C04328-01Cholecalciferol EP Impurity E (Tachysterol 3)
AR-V01605-01Ergocalciferol EP Impurity D (iso-Tachysterol)
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