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IPI-493 10mg

CAT: 0628-A11272-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A11272-10Size:10 mg
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CAS Number
64202-81-9

Chemical Information

Ipi-493

17-Aminogeldanamycin is an enamine and an enone.

CAS Number64202-81-9
PubChem CID9893658
IUPAC Name[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-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 FormulaC28H39N3O8
Molecular Weight545.6
XLogP1.3
Topological Polar Surface Area180
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count39
Formal Charge0
Complexity1130
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)N)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7-,15-8+,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
InChIKey
XYFFWTYOFPSZRM-TWNAANEASA-N
Chemical Structure
2D Structure
2D structure of Ipi-493
CAS: 64202-81-9
CID: 9893658
Formula: C28H39N3O8
MW: 545.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight545.6
XLogP31.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass545.27371521
Monoisotopic Mass545.27371521
Topological Polar Surface Area180 Ų
Heavy Atom Count39
Formal Charge0
Complexity1130
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

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