(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-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 | CAS No. 75747-14-7

(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-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

Basic Information

CAS Number

75747-14-7

Molecular Formula

C31H43N3O8

Molecular Weight

585.7 g/mol

AD

Basic Physical Properties

Melting Point

201-203°C

Boiling Point

797.8°C at 760 mmHg

Density

1.21

Water Solubility

Soluble in DMSO at 150 mg/mL; soluble in ethanol at 5 mg/mL. Very poorly soluble in water

Flash Point

>110°(230°F)

Solubility

DMSO: soluble

CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC

InChI

InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1

InChIKey

AYUNIORJHRXIBJ-TXHRRWQRSA-N

LogP

2.5376000000000003

Topological Polar Surface Area

166.28 Ų

Hydrogen Bond Donor/Acceptor

5 / 11

Complexity

1210

Safety Information

View Safety Information

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral
H315 Causes skin irritation
Skin corrosion/irritation
H319 Causes serious eye irritation
Serious eye damage/eye irritation
H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

  • 4GY0AVT3L4
  • DB05134
  • CHEBI:64153
  • Geldanamycin, 17-demethoxy-17-(2-propenylamino)-
  • SCHEMBL2604976
  • 17-Demethoxy-17-allylamino geldanamycin
  • D06650
  • NCGC00163424-05
  • HMS1361H16
  • [(3S,5S,6R,7S,8E,10R,11S,12E,14E)-6-Hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-8,12,14,18,21-pentaen-10-yl] carbamate
  • CNF1010
  • NCGC00163424-01
  • 17-(Allylamino)geldanamycin
  • Tox21_112054
  • J-504153
  • [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
  • CCG-208039
  • CHEBI:94756
  • 17-Allylaminogeldanamycin
  • TANESPIMYCIN [INN]
  • TANESPIMYCIN [WHO-DD]
  • KOS-953
  • tanespimycine
  • 17-(Allylamino)-17-demethoxygeldanamycin, >=98% (HPLC), solid
  • tanespimycina
  • Tanespimycin
  • SCHEMBL16226295
  • A1-50460
  • SCHEMBL13037468
  • 75747-14-7
  • BDBM50008057

MDL Number

MFCD04973892

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