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IC-9564

CAT: 1410-M12649Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M12649Size:1 Each
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Description
IC-9564 (AIDS033640) is a betulinic acid derivative and potent HIV entry inhibitor.
CAS Number
174847-98-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
755.138
Molecular Formula
C46H78N2O6
Notes
Research use only, not for human use.
Receptor
HIV

Chemical Information

IC 9564

betulinic acid derivative; structure in first source

CAS Number174847-98-4
PubChem CID463615
IUPAC Name(3R,4S)-4-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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]chrysene-3a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid
Molecular FormulaC46H78N2O6
Molecular Weight755.1
XLogP10
Topological Polar Surface Area136
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Heavy Atom Count54
Formal Charge0
Complexity1380
SMILES
CC(C)C[C@@H]([C@@H](CC(=O)O)O)NC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([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(=C)C
InChI
InChI=1S/C46H78N2O6/c1-29(2)27-33(34(49)28-39(52)53)48-38(51)15-13-11-10-12-14-26-47-41(54)46-23-18-31(30(3)4)40(46)32-16-17-36-43(7)21-20-37(50)42(5,6)35(43)19-22-45(36,9)44(32,8)24-25-46/h29,31-37,40,49-50H,3,10-28H2,1-2,4-9H3,(H,47,54)(H,48,51)(H,52,53)/t31-,32+,33-,34+,35-,36+,37-,40+,43-,44+,45+,46-/m0/s1
InChIKey
SPZFCKVVHXRLAI-ZGEYYWTRSA-N
Chemical Structure
2D Structure
2D structure of IC 9564
CAS: 174847-98-4
CID: 463615
Formula: C46H78N2O6
MW: 755.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight755.1
XLogP310
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count16
Exact Mass754.58598821
Monoisotopic Mass754.58598821
Topological Polar Surface Area136 Ų
Heavy Atom Count54
Formal Charge0
Complexity1380
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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