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Quadranoside III

CAT: 0013-GTR19228595-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228595-02Size:2 mg
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Description
Quadranoside III is a triterpenoid isolated from Melissa officinalis, exhibiting antibacterial and antioxidant properties. It is utilized in research areas such as phytochemistry and pharmacology for in vitro studies on microbial growth inhibition and oxidative stress.
CAS Number
267001-54-7
Field of Research
Infectious Disease & Virology, Metabolism Research
Smiles
C (O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) (=O) [C@]23[C@] (C=4[C@@] (C) (CC2) [C@@]5 (C) [C@] (CC4) ([C@]6 (C) [C@@] (CC5) ([C@@] (CO) (C) [C@@H] (O) [C@H] (O) C6) [H]) [H]) (C[C@@] (CO) (C) CC3) [H]
Molecular Formula
C36H58O11
Molecular Weight
666.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 146116007

quadranoside III has been reported in Melissa officinalis with data available.

CAS Number267001-54-7
PubChem CID146116007
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aS,6bR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC36H58O11
Molecular Weight666.8
XLogP2.4
Topological Polar Surface Area197
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count47
Formal Charge0
Complexity1260
SMILES
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO
InChI
InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h6,20-29,37-44H,7-18H2,1-5H3/t20-,21+,22+,23?,24?,25+,26-,27+,28-,29-,31+,32-,33-,34+,35+,36-/m0/s1
InChIKey
FZEKJLLBSCAOPU-DRQLJIAESA-N
Chemical Structure
2D Structure
2D structure of CID 146116007
CAS: 267001-54-7
CID: 146116007
Formula: C36H58O11
MW: 666.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.8
XLogP32.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass666.39791266
Monoisotopic Mass666.39791266
Topological Polar Surface Area197 Ų
Heavy Atom Count47
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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