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Netzahualcoyonol

CAT: 0013-GTR19199887Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199887Size:25 mg
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Description
Netzahualcoyonol, isolated alongside tingenone, exhibits antibacterial and cytotoxic properties. This compound is utilized in biochemical research for studying antimicrobial mechanisms and evaluating potential anticancer activity in various in vitro cellular models.
CAS Number
113579-07-0
Field of Research
Infectious Disease & Virology
Smiles
C[C@]12C (C=3[C@@] (C) (CC1) C=4C (=CC3) C (C) =C (O) C (=O) C4) =C (C) C[C@]5 (C) [C@]2 (C[C@@] (C (OC) =O) (C) [C@@H] (O) C5) [H]
Molecular Formula
C30H38O5
Molecular Weight
478.62
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl 3,10-dihydroxy-2,4a,6,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodecahydropicene-2-carboxylate
CAS Number113579-07-0
PubChem CID188774
IUPAC Namemethyl 3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate
Molecular FormulaC30H38O5
Molecular Weight478.6
XLogP4.4
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity1210
SMILES
CC1=C2C3=CC=C4C(=C(C(=O)C=C4C3(CCC2(C5CC(C(CC5(C1)C)O)(C)C(=O)OC)C)C)O)C
InChI
InChI=1S/C30H38O5/c1-16-13-27(3)15-23(32)30(6,26(34)35-7)14-22(27)29(5)11-10-28(4)19(24(16)29)9-8-18-17(2)25(33)21(31)12-20(18)28/h8-9,12,22-23,32-33H,10-11,13-15H2,1-7H3
InChIKey
AKILTDMBUDIAST-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3,10-dihydroxy-2,4a,6,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,11,12b,13,14,14a,14b-dodecahydropicene-2-carboxylate
CAS: 113579-07-0
CID: 188774
Formula: C30H38O5
MW: 478.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.6
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass478.27192431
Monoisotopic Mass478.27192431
Topological Polar Surface Area83.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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