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Tetrahymanol

CAT: 0013-GTR19180680-02Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19180680-02Size:1 ml x 10 mM (in DMSO)
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Description
Tetrahymanol is an oxygen-independent cyclic triterpenoid found in the ciliate Tetrahymena pyriformis and preserved in marine sediments. It serves as a biomarker in geochemical studies and is used in research investigating anaerobic biosynthetic pathways and membrane evolution in model protists.
CAS Number
2130-17-8
Smiles
C[C@]12[C@@] ([C@]3 (C) [C@@] (CC1) (C (C) (C) [C@@H] (O) CC3) [H]) (CC[C@]4 ([C@@]2 (C) CC[C@@]5 ([C@]4 (C) CCCC5 (C) C) [H]) [H]) [H]
Molecular Formula
C30H52O
Molecular Weight
428.73
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tetrahymanol

Tetrahymanol is a pentacyclic triterpenoid having a 3beta- (21alpha-) hydroxy-substituted gammacerane structure. It derives from a hydride of a gammacerane.

CAS Number2130-17-8
PubChem CID168951
IUPAC Name(3S,4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,9,9,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-ol
Molecular FormulaC30H52O
Molecular Weight428.7
XLogP10.1
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity737
SMILES
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)(C)C
InChI
InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
InChIKey
BFNSRKHIVITRJP-VJBYBJRLSA-N
Chemical Structure
2D Structure
2D structure of Tetrahymanol
CAS: 2130-17-8
CID: 168951
Formula: C30H52O
MW: 428.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.7
XLogP310.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass428.401816278
Monoisotopic Mass428.401816278
Topological Polar Surface Area20.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity737
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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