(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate | CAS No. 857402-23-4

(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate

Basic Information

CAS Number

857402-23-4

Molecular Formula

C31H45N3O8

Molecular Weight

587.71 g/mol

AD

Basic Physical Properties

Boiling Point

800.9±65.0 °C(Predicted)

Density

1.23

Solubility

Soluble in DMSO

C[C@@H]1Cc2c(c(cc(c2O)NC(=O)/C(=C/C=C\[C@@H]([C@H](/C(=C/[C@@H]([C@H]([C@H](C1)OC)O)C)/C)OC(=O)N)OC)/C)O)NCC=C

InChI

InChI=1S/C31H45N3O8/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/h8-11,15-17,19,24-25,27,29,33,35-37H,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

OAKGNIRUXAZDQF-TXHRRWQRSA-N

LogP

4.156200000000002

pKa

10.15±0.70(Predicted)

Topological Polar Surface Area

172.6 Ų

Hydrogen Bond Donor/Acceptor

7 / 11

Complexity

999

Synonyms & References

English

  • retaspimycin
  • 18,21-Didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propenylamino)geldanamycin
  • Unii-bzf2zm0I5z
  • Geldanamycin, 18,21-didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-17-(2-propen-1-ylamino)-
  • Retaspimycin
  • 17-allylamino-17-demethoxygeldanamycin hydroquinone
  • IPI504
  • IPI-504
  • 402R234
  • CID 129894409
  • Retaspimycin (DISCONTINUED)

FAQ

What is (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate (CAS: 857402-23-4)?

This compound is a specific azabicyclic derivative used primarily in pharmaceutical research. It contains multiple functional groups including alkyne, amino, hydroxyl, and carbamate. Given its complex structure and specific stereochemistry, it is likely to be used as a synthetic intermediate or as a drug candidate.

What are the main uses of (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate (CAS: 857402-23-4)?

This compound is primarily used in the development of new pharmaceuticals, particularly as a synthetic intermediate or lead compound in drug discovery. It may also find use in specialized research applications.

Is (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate (CAS: 857402-23-4) safe?

The safety of this compound depends on the intended use and proper handling. It is generally considered safe for laboratory use when handled with standard safety precautions. Adequate ventilation, personal protective equipment, and proper storage conditions should always be observed to prevent exposure and ensure safety.

How should (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate (CAS: 857402-23-4) be stored?

This compound should be stored in a cool, dry place away from direct sunlight and heat sources. It should be kept in a tightly sealed container to prevent degradation. Ideally, it should be stored between 15°C and 25°C to maintain its stability. Proper labeling and documentation of storage conditions are essential for safe handling.

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