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Aminohexylgeldanamycin

CAT: 0931-T37377-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T37377-01Size:25 mg
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CAS Number
485395-71-9
Target
ADC Cytotoxin, HSP
Related Pathways
Metabolism, Antibody-drug Conjugate/ADC Related, Cytoskeletal Signaling
Bioactivity
Aminohexylgeldanamycin (AHGDM), a derivative of Geldanamycin, is a highly effective inhibitor of HSP90. It exhibits considerable antiangiogenic and antitumor properties[1].
Smiles
CO[C@H]1C[C@H](C)CC2=C(NCCCCCCN)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
Molecular Formula
C34H52N4O8
Molecular Weight
644.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Aminohexylgeldanamycin
CAS Number485395-71-9
PubChem CID102441955
IUPAC Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(6-aminohexylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Molecular FormulaC34H52N4O8
Molecular Weight644.8
XLogP2.5
Topological Polar Surface Area192
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count46
Formal Charge0
Complexity1250
SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCCCCN)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C34H52N4O8/c1-20-16-24-29(37-15-10-8-7-9-14-35)26(39)19-25(31(24)41)38-33(42)21(2)12-11-13-27(44-5)32(46-34(36)43)23(4)18-22(3)30(40)28(17-20)45-6/h11-13,18-20,22,27-28,30,32,37,40H,7-10,14-17,35H2,1-6H3,(H2,36,43)(H,38,42)/b13-11-,21-12+,23-18+/t20-,22+,27+,28+,30-,32+/m1/s1
InChIKey
FEKZHEHNADINKB-OLLHKAICSA-N
Chemical Structure
2D Structure
2D structure of Aminohexylgeldanamycin
CAS: 485395-71-9
CID: 102441955
Formula: C34H52N4O8
MW: 644.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight644.8
XLogP32.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass644.37851463
Monoisotopic Mass644.37851463
Topological Polar Surface Area192 Ų
Heavy Atom Count46
Formal Charge0
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
KUA39571-01Aminohexylgeldanamycin
MBS5799155Aminohexylgeldanamycin hydrochloride
HY-133571AAminohexylgeldanamycin (hydrochloride)

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