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Netzahualcoyonol

CAT: 0931-T24528Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T24528Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113579-07-0
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
Netzahualcoyonol has antibacterial and cytotoxic activity. Bioactivity-directed separation led to the isolation of tingenone and Netzahualcoyonol as biologically active materials.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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