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Ψ-Taraxasterol

CAT: 0926-AAA46498-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA46498-03Size:5 mg
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CAS Number
464-98-2
MDL Number
MFCD06636696
Smiles
CC1C2C3CCC4C5 (CCC (C (C5CCC4 (C3 (CCC2 (CC=C1C) C) C) C) (C) C) O) C
Molecular Formula
C30H50O
Molecular Weight
426.7 g/mol
Controlled
No

Chemical Information

psi-Taraxasterol

psi-Taraxasterol has been reported in Camellia japonica, Camellia oleifera, and other organisms with data available.

CAS Number464-98-2
PubChem CID5270605
IUPAC Name(3S,6aR,6bR,8aS,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
Molecular FormulaC30H50O
Molecular Weight426.7
XLogP8.9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity779
SMILES
C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)C
InChI
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21?,22?,23?,24+,25?,27-,28+,29-,30-/m1/s1
InChIKey
NGFFRJBGMSPDMS-VPUBHQHASA-N
Chemical Structure
2D Structure
2D structure of psi-Taraxasterol
CAS: 464-98-2
CID: 5270605
Formula: C30H50O
MW: 426.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.7
XLogP38.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass426.386166214
Monoisotopic Mass426.386166214
Topological Polar Surface Area20.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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