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Netzahualcoyondiol

CAT: 0013-GTR19193360Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193360Size:25 mg
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Description
Netzahualcoyondiol is a triterpenoid compound isolated from Cheiloclinium cognatum root bark. It serves as a research tool for investigating triterpenoid biosynthesis and has shown potential anti-inflammatory activity in preliminary in vitro studies.
CAS Number
113579-08-1
Smiles
[H][C@@]12C[C@@] (C) ([C@@H] (O) [C@@H] (O) [C@]1 (C) CC (C) =C1C3=CC=C4C (C) =C (O) C (=O) C=C4[C@]3 (C) CC[C@@]21C) C (=O) OC |c:26, t:14,16,18,21|
Molecular Formula
C30H38O6
Molecular Weight
494.628
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Netzahualcoyondiol

Netzahualcoyondiol has been reported in Cheiloclinium cognatum and Orthosphenia mexicana with data available.

CAS Number113579-08-1
PubChem CID21579198
IUPAC Namemethyl (2S,3R,4S,4aR,6aS,14aS,14bS)-3,4,10-trihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate
Molecular FormulaC30H38O6
Molecular Weight494.6
XLogP3.5
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count36
Formal Charge0
Complexity1250
SMILES
CC1=C2C3=CC=C4C(=C(C(=O)C=C4[C@@]3(CC[C@]2([C@@H]5C[C@]([C@H]([C@H]([C@@]5(C1)C)O)O)(C)C(=O)OC)C)C)O)C
InChI
InChI=1S/C30H38O6/c1-15-13-29(5)21(14-30(6,26(35)36-7)25(34)24(29)33)28(4)11-10-27(3)18(22(15)28)9-8-17-16(2)23(32)20(31)12-19(17)27/h8-9,12,21,24-25,32-34H,10-11,13-14H2,1-7H3/t21-,24+,25-,27+,28-,29+,30-/m0/s1
InChIKey
APGPWXZLGUDEGW-BTAXULIISA-N
Chemical Structure
2D Structure
2D structure of Netzahualcoyondiol
CAS: 113579-08-1
CID: 21579198
Formula: C30H38O6
MW: 494.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.6
XLogP33.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass494.26683893
Monoisotopic Mass494.26683893
Topological Polar Surface Area104 Ų
Heavy Atom Count36
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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