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Betulinic Aldehyde oxime

CAT: 0931-T37039-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T37039-01Size:10 mg
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CAS Number
25613-12-1
Target
Others, Antibacterial
Related Pathways
Microbiology/Virology, Others
Bioactivity
Betulinic aldehyde oxime is a pentacyclic triterpenoid and derivative of the cholesterol biosynthesis inhibitor betulin .1It is active againstE. aerogenes, E. coli, E. faecalis, P. aeruginosa, S. aureus, andC. albicans, as well asL. donovaniamastigotes, when used at a concentration of 50 μM.1,2Betulinic aldehyde oxime (50 μM) is cytotoxic to Huh7 hepatocellular carcinoma cells.2
Smiles
[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C=NO)C(C)=C |w:32.37|
Molecular Formula
C30H49NO2
Molecular Weight
455.727
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Betulinic Aldehyde oxime
CAS Number25613-12-1
PubChem CID12043480
IUPAC Name(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
Molecular FormulaC30H49NO2
Molecular Weight455.7
XLogP8.4
Topological Polar Surface Area52.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity848
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)/C=N/O
InChI
InChI=1S/C30H49NO2/c1-19(2)20-10-15-30(18-31-33)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32-33H,1,8-17H2,2-7H3/b31-18+/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey
GCYZHONUJBNDJH-UXEVJXGNSA-N
Chemical Structure
2D Structure
2D structure of Betulinic Aldehyde oxime
CAS: 25613-12-1
CID: 12043480
Formula: C30H49NO2
MW: 455.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.7
XLogP38.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass455.376329806
Monoisotopic Mass455.376329806
Topological Polar Surface Area52.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity848
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
ABA61312Betulinic aldehyde oxime
528029Betulinic Aldehyde
FR69945-01β-Resorcylic aldehyde oxime
sc-233884Anti-Pyruvic aldehyde 1-oxime
B076-5MGBetulinic acid

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