Trabectedin | CAS No. 114899-77-3

Trabectedin

Basic Information

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CAS Number

114899-77-3

Molecular Formula

C39H43N3O11S

Molecular Weight

761.85 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

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

Specific Rotation

D25 +114° (c = 0.1 in methanol)

SMILES

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CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)O)COC(=O)C8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O

InChI

InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1

InChIKey

PKVRCIRHQMSYJX-AIFWHQITSA-N

LogP

3.413240000000003

Topological Polar Surface Area

168.72 Å²

Hydrogen Bond Donor/Acceptor

4 / 14

Complexity

1450

Synonyms & References

English

114899-77-3
AKOS025401985
SCHEMBL12119916
Spiro(6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo(7,8)isoquino(3,2,-b)(3)benzazocine-20,1'(2'H)-isoquinolin)-19-one, 3',4',6,6a,7,13,14,16-octahydro-5-(acetyloxy)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-, (6R-(6-alpha,6a-beta,7-beta,13-beta,14-beta,16-alpha,20R*))-
trabectedinum
CAS-114899-77-3
ecteinascidin 743
[(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
NSC-684766
Tox21_112762
ET743
CCRIS 8133
ECTEINASCIDINS TRABECTEDIN [MI]
Tox21_113236
TRABECTEDIN [ORANGE BOOK]
Ecteinascidine 743
Yondelis
DTXSID2046880
Trabectedina
CS-1608
Ecteinascidin
TRABECTEDIN (MART.)
NSC-648766
(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro(7,13-epimino-6,16-(epithiopropanooxymethano)(1,3)dioxolo(7,8)isoquinolino(3,2-b)(3)benzazocine-20,1'-isoquinolin)-5-yl acetate
PKVRCIRHQMSYJX-AIFWHQITSA-N
MS-31361
NSC648766
AC-27767
F81329
NSC 648766
Ecteinascidin-743

MDL Number

MFCD00874849

FAQ

What regulatory guidelines apply to Trabectedin (CAS: 114899-77-3)?

Trabectedin (CAS: 114899-77-3) is subject to regulatory requirements such as REACH in the European Union, which mandates registration, evaluation, authorization, and restriction of chemicals. In the United States, the FDA oversees the approval and safety of Trabectedin, ensuring it meets stringent quality and safety standards. Additionally, EPA regulations may apply for environmental safety considerations.

Are there alternatives to Trabectedin (CAS: 114899-77-3) in synthesis?

Alternatives to Trabectedin (CAS: 114899-77-3) in synthesis include various natural and synthetic polyketides and depsipeptides. Isomers and analogs of Trabectedin, such as E7107 and E7430, are also used. Common alternative reagents in the synthesis of similar compounds include various alcohols, acids, and amides, providing flexibility for chemical synthesis.

What is the market or research trend for Trabectedin (CAS: 114899-77-3)?

The market for Trabectedin (CAS: 114899-77-3) is primarily driven by its use in oncology, particularly for the treatment of soft tissue sarcomas and ovarian cancer. Research trends focus on understanding its mechanisms of action and exploring its potential for combination therapies. Additionally, there is ongoing research to develop derivatives and analogs that may improve efficacy and reduce side effects.

How should waste containing Trabectedin (CAS: 114899-77-3) be handled?

Waste containing Trabectedin (CAS: 114899-77-3) should be collected in appropriate containers and stored in a secure, well-ventilated area until disposal. Incineration is a common method for disposal, although professional waste disposal services are recommended. Environmental protection precautions include ensuring no contaminants enter water systems and following local hazardous waste regulations.