(2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

Basic Information

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CAS Number

114977-28-5

Molecular Formula

C43H53NO14

Molecular Weight

807.89 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

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

Melting Point

232 ºC

Boiling Point

900.5°C at 760 mmHg

Water Solubility

Soluble in dimethyl sulfoxide and ethanol. Insoluble in water.

Flash Point

498.4ºC

Solubility

Insoluble

Refractive Index

1.618

Vapor Pressure

5.61X10-27 mm Hg at 25 °C (est)

Specific Rotation

-36 º (c=0.74,EtOH)

SMILES

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CC(=O)O[C@]12CO[C@@H]2C[C@H](O)[C@]3(C)[C@@H]1[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

InChI

InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

InChIKey

ZDZOTLJHXYCWBA-VCVYQWHSSA-N

LogP

3.2596000000000007

Topological Polar Surface Area

224.44999999999996 Å²

Hydrogen Bond Donor/Acceptor

5 / 15

Complexity

1660

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

H332 Harmful if inhaled
Acute toxicity, inhalation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1(b) Class 6.1(b)

Synonyms & References

English

Taxotere
DOCETAXEL
DOCETAXEL TRIHYDRATE
n-debenzoyl-n-tert-butoxycarbonyl-10-deacetyl taxol
n-debenzoyl-n-(tert-butoxycarbonyl)taxol
)benz(1,2-b)oxet-9-ylester,(2ar-(2a-alpha,4-beta,4a-beta,6-beta,9-alpha(alph
-,12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydr
benzenepropanoicacid,beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy
rp56976
DOCETAXEL (TAXOTERE)
DocetaxelAnhydrousin-HouseStandard
Benzenepropanoic acid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trih ydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (aR,bS)-
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-
Benzenepropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-, (2aR,4S,4aS,...
D107319
Docetaxel(Anhydrous)
DOCETAXEL(P)
Docetaxel,DOC
2-amino-5-phosphopentanoicacid
5-PHOSPHONO-DL-NORVALINE
acide amino-6 carboxy-6 hexylphosphonique
AP-5
APV
D-2-amino-5-phosphonovaleric acid
DL-2-amino-5-phosphonovaleric acid
DL-APV
docetaxcel,DTX
DOCETAXEL(TAXOTERE) UK 427857
DocetaxelAnhydrous
N-debenzoyl-N
N-DEBENZOYL-N-BOC-10-DEACETYL TAXOL

MDL Number

MFCD00871399

Customs Code

29322090

FAQ

What is (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 114977-28-5)?

This compound, with CAS number 114977-28-5, is a complex taxane derivative. It features multiple hydroxyl, acetoxy, and epoxy groups, making it a potent semi-synthetic substance. Its molecular structure includes a benzoate group and several stereocenters, contributing to its biological activity. It is primarily known for its potential in pharmaceutical applications, particularly in cancer treatment due to its taxane-related properties.

What are the main uses of (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 114977-28-5)?

This compound, CAS 114977-28-5, is mainly used in pharmaceutical research for its potential anti-cancer properties. It is a derivative of taxol, which is known for its activity against certain types of cancer. In drug development, it may serve as a lead compound for creating more effective chemotherapy agents. Its complex structure also makes it valuable for studying biological mechanisms and molecular interactions.

Is (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 114977-28-5) safe?

The safety of this compound, CAS 114977-28-5, depends on its application and exposure conditions. It is generally considered safe in controlled pharmaceutical settings but may pose risks if mishandled. Precautions include using protective equipment and following standard safety protocols for handling potent chemical compounds. Long-term toxicity data may be limited, so it should be used with care and under professional supervision.

How should (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 114977-28-5) be stored?

This compound, CAS 114977-28-5, should be stored in a cool, dry, and dark place to maintain stability. It is best kept in a sealed container away from moisture and light to prevent degradation. Storage at 2-8°C is recommended for long-term preservation. Avoid exposure to air and incompatible substances to ensure safety and effectiveness during storage.