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150270-08-9

150270-08-9 structural image
Product Name: 17-(DIMETHYLAMINOETHYLAMINO)-17-DEMETHOXYGELDANAMYCIN HCL
Formula: C29H42N2O9
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CHEMICAL AND PHYSICAL PROPERTIES

Solubility Soluble

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
P405:Store locked up.

COMPUTED DESCRIPTORS

Molecular Weight 616.7 g/mol
XLogP3 2
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 10
Rotatable Bond Count 8
Exact Mass 616.34721450 g/mol
Monoisotopic Mass 616.34721450 g/mol
Topological Polar Surface Area 170 Ų
Heavy Atom Count 44
Formal Charge 0
Complexity 1230
Isotope Atom Count 0
Defined Atom Stereocenter Count 6
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 3
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Alvespimycin is a 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. It has a role as a Hsp90 inhibitor. It is a secondary amino compound, a tertiary amino compound, an ansamycin, a member of 1,4-benzoquinones and a carbamate ester. It is functionally related to a geldanamycin.