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Isotachysterol

CAT: 0572-TRC-I902450-50MGSize: 50 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-I902450-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
469-06-7
Hazard Statement
Fatal if inhaled; UN number: UN2811; Packing Group: I
Smiles
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2=C(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

Isotachysterol

RN given refers to (3beta,6E,22E)-isomer

CAS Number469-06-7
PubChem CID9547231
IUPAC Name(1S)-3-[(E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
Molecular FormulaC28H44O
Molecular Weight396.6
XLogP6.9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity704
SMILES
CC1=C(C[C@H](CC1)O)/C=C/C2=C3CC[C@@H]([C@]3(CCC2)C)[C@H](C)/C=C/[C@H](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/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,28+/m0/s1
InChIKey
WHIQZYTVWTZJNO-GMPZOFGBSA-N
Chemical Structure
2D Structure
2D structure of Isotachysterol
CAS: 469-06-7
CID: 9547231
Formula: C28H44O
MW: 396.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.6
XLogP36.9
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
Complexity704
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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