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Gardenoin J

CAT: 0013-GTR19204339Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204339Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Gardenoin J is a cycloartane triterpenoid isolated from the exudate of Gardenia thailandica. This natural product is utilized in biochemical research, particularly for studying its biological activities in both in vitro and in vivo experimental models.
CAS Number
1345109-46-7
Smiles
[H][C@@]1 (CC[C@@]2 (C) [C@]3 ([H]) CCC ([C@@] (C) (O) CO) [C@@]4 (CCC (O) =O) C[C@@]34CC[C@]12C) [C@H] (C) CCC=C (C) C=O |w:32.35|
Molecular Formula
C30H48O5
Molecular Weight
488.709
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Gardenoin J
CAS Number1345109-46-7
PubChem CID131636812
IUPAC Name3-[(1S,4R,5R,8S,9S,12R,13R)-12-(1,2-dihydroxypropan-2-yl)-4,8-dimethyl-5-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
Molecular FormulaC30H48O5
Molecular Weight488.7
XLogP5.9
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity882
SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(C)(CO)O)C)C
InChI
InChI=1S/C30H48O5/c1-20(17-31)7-6-8-21(2)22-11-13-27(4)23-9-10-24(28(5,35)19-32)29(14-12-25(33)34)18-30(23,29)16-15-26(22,27)3/h7,17,21-24,32,35H,6,8-16,18-19H2,1-5H3,(H,33,34)/b20-7+/t21-,22-,23+,24+,26-,27+,28?,29-,30+/m1/s1
InChIKey
XDQDTZXKPKVGKT-LPARWXRMSA-N
Chemical Structure
2D Structure
2D structure of Gardenoin J
CAS: 1345109-46-7
CID: 131636812
Formula: C30H48O5
MW: 488.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.7
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass488.35017463
Monoisotopic Mass488.35017463
Topological Polar Surface Area94.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity882
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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