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28-Aminobetulin

CAT: 0931-T204919-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T204919-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
25613-16-5
Target
Fatty Acid Synthase
Related Pathways
Metabolism
Bioactivity
28-Aminobetulin is a pentacyclic triterpenoid compound and a derivative of Betulin, which acts as an inhibitor of cholesterol biosynthesis.
Smiles
C(N)[C@]12[C@@]([C@@]3([C@](C)([C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O)CC5)[H])[H])CC1)[H])([C@H](C(C)=C)CC2)[H]
Molecular Formula
C30H51NO
Molecular Weight
441.732
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

28-Aminobetulin
CAS Number25613-16-5
PubChem CID12136698
IUPAC Name(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(aminomethyl)-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 FormulaC30H51NO
Molecular Weight441.7
XLogP8
Topological Polar Surface Area46.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity788
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)CN
InChI
InChI=1S/C30H51NO/c1-19(2)20-10-15-30(18-31)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/h20-25,32H,1,8-18,31H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey
VAQPCQKUNFHPAG-ROUWMTJPSA-N
Chemical Structure
2D Structure
2D structure of 28-Aminobetulin
CAS: 25613-16-5
CID: 12136698
Formula: C30H51NO
MW: 441.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.7
XLogP38
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass441.397065250
Monoisotopic Mass441.397065250
Topological Polar Surface Area46.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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