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Isotachysterol 3

CAT: 0127-OR1037191-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1037191-01Size:5 mg
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CAS Number
22350-43-2
Purity
98%
Smiles
CC(C)CCC[C@@H](C)[C@H]([C@]1(CCC2)C)CCC1=C2/C=C/C3=C(C)CC[C@H](O)C3

Chemical Information

Isotachysterol 3
CAS Number22350-43-2
PubChem CID5283714
IUPAC Name(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
Molecular FormulaC27H44O
Molecular Weight384.6
XLogP7.4
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity635
SMILES
CC1=C(C[C@H](CC1)O)/C=C/C2=C3CC[C@@H]([C@]3(CCC2)C)[C@H](C)CCCC(C)C
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-25,28H,6-11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,27-/m1/s1
InChIKey
ZPZNWLRQHDLNNV-QVEMQNNUSA-N
Chemical Structure
2D Structure
2D structure of Isotachysterol 3
CAS: 22350-43-2
CID: 5283714
Formula: C27H44O
MW: 384.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.6
XLogP37.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count7
Exact Mass384.339216023
Monoisotopic Mass384.339216023
Topological Polar Surface Area20.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity635
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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