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Triptobenzene H

CAT: 0013-GTR19183729-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183729-01Size:5 mg
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Description
Triptobenzene H
CAS Number
146900-55-2
Field of Research
Cell Biology
Smiles
COc1c (cc (O) c2c1CC[C@H]1C (C) =C (CC[C@]21C) C (O) =O) C (C) C
Molecular Formula
C21H28O4
Molecular Weight
344.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Triptobenzene H

Triptobenzene H is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a monomethoxybenzene, a member of phenols, an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.

CAS Number146900-55-2
PubChem CID53363843
IUPAC Name(4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
Molecular FormulaC21H28O4
Molecular Weight344.4
XLogP4.5
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity566
SMILES
CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O
InChI
InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1
InChIKey
NZQIHCWNAMEWEW-KKSFZXQISA-N
Chemical Structure
2D Structure
2D structure of Triptobenzene H
CAS: 146900-55-2
CID: 53363843
Formula: C21H28O4
MW: 344.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.4
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass344.19875937
Monoisotopic Mass344.19875937
Topological Polar Surface Area66.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity566
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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