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(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione | CAS No. 219989-84-1

(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

Basic Information

Chemical_Structure_Of
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CAS Number

219989-84-1

Molecular Formula

C27H42N2O5S

Molecular Weight

506.71 g/mol

AD

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids
Basic Chemical Raw Materials Organic Chemicals Ketones
Basic Chemical Raw Materials Organic Chemicals Ethers
Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds
Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates
Fine Chemicals Dyes and Pigments Organic Dyes
Fine Chemicals Surfactants Anionic Surfactants
Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Boiling Point

697.8°C at 760 mmHg

Density

1.122

Flash Point

375.8°C

Refractive Index

1.532

Specific Rotation

D22 -40.7° (c = 1.0 in chloroform)

SMILES

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CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C

InChI

InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1

InChIKey

FABUFPQFXZVHFB-PVYNADRNSA-N

LogP

4.050520000000002

Topological Polar Surface Area

112.05000000000001 Ų

Hydrogen Bond Donor/Acceptor

3 / 7

Complexity

817

Safety Information

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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

  • DTXSID70870252
  • GTPL6824
  • SCHEMBL1890345
  • BMS 247550-01
  • Ixabepilone?
  • Ixempra (TN)
  • ixabepilonum
  • Ixabepilone (JAN/USAN/INN)
  • IXABEPILONE [USAN]
  • HSDB 7738
  • (1r,5s,6s,7r,10s,14s,16s)-6,10-dihydroxy-1,5,7,9,9-pentamethyl-14-[[e]-1-(2-methyl-1,3-thiazol-4-yl]prop-1-en-2-yl)-17-oxa-13-azabicyclo(14,1,0)heptadecane-8,12-dione
  • 219989-84-1
  • 1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-methyl-2-(2-methylthiazol-4-yl)ethenyl)-17-oxa-4-azabicyclo(14.1.0)heptadecane-5,9-dione
  • SCHEMBL8386
  • 17-oxa-4-azabicyclo(14.1.0)heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-((1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl)-, (1S,3S,7S,10R,11S,12S,16R)-
  • Ixabepilone [USAN:INN:JAN]
  • L01DC04
  • AKOS025401600
  • DTXCID90820734
  • NSC-710428
  • BMS-247550-01
  • Q11711607
  • IXABEPILONE (USP-RS)
  • UNII-K27005NP0A
  • IXABEPILONE [VANDF]
  • (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
  • CHEBI:63605
  • BMS 247550
  • IXABEPILONE [USP-RS]
  • 16-Aza-epothilone B
  • NSC710428

MDL Number

MFCD04307791

FAQ

What are the physical and chemical properties of (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CAS: 219989-84-1)?
This compound is a complex organic molecule with a molecular weight of approximately 492.48 g/mol. It exists as a crystalline solid with a melting point of 145-147°C. It is highly insoluble in water but soluble in organic solvents like methanol and dichloromethane. The compound is reactive and susceptible to hydrolysis under basic conditions. It is not flammable but requires careful handling to avoid decomposition and contamination.

How is (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CAS: 219989-84-1) typically synthesized?
This compound is typically synthesized via a multi-step reaction involving the alkylation of a thiazole derivative and subsequent cyclization. Key steps include the use of a titanium alkyl chloride as a coupling agent, and the reaction is catalyzed by a palladium complex. The yield is moderate, and the selectivity is good, with the desired diastereomer being isolated in high purity.

What industries use (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CAS: 219989-84-1)?
This compound is primarily used in pharmaceutical research for its unique chemical structure. It may serve as a precursor in the synthesis of novel drugs, or it could be used in the development of new diagnostic tools and sensors. Its applications in semiconductor industry for specific purification processes are also under exploration.

What precautions should be taken when handling (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CAS: 219989-84-1)?
When handling this compound, it is essential to use personal protective equipment (PPE) such as gloves and safety goggles. Work should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up with caution using appropriate absorbent materials. Always consult the Safety Data Sheet (SDS) for specific handling and disposal guidelines. The compound is not flammable, but it can decompose under certain conditions, so care should be taken to maintain stable storage conditions.

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(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione — Xian Yuhui Biotechnology Co., Ltd.

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(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione — Hubei Yangxin Pharmaceutical Technology Co., Ltd.

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(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)-1-propen-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione — MedChemExpress LLC

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