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

Basic Information

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CAS Number

71610-00-9

Molecular Formula

C45H53NO14

Molecular Weight

831.91 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

Physical State

Powder

Melting Point

139-141?C

Solubility

DMSO: 14 mg/mL, soluble

SMILES

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C/C=C(\C)/C(=O)N[C@@H](c1ccccc1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)c6ccccc6)O)O

InChI

InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

InChIKey

DBXFAPJCZABTDR-WBYYIXQISA-N

LogP

3.3881000000000023

Topological Polar Surface Area

221.28999999999996 Å²

Hydrogen Bond Donor/Acceptor

4 / 15

Complexity

1790

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H318 Causes serious eye damage
Serious eye damage/eye irritation

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

Storage Conditions

-20℃

Synonyms & References

English

Cephalomannine
CEPHALOMANNINE(P) PrintBack
CephaloMannine, froM Taxus chinensis
caphalomannine
CEPHALOMANNINE (TAXOL B)
CEPHALOMANNINE:BENZENEPROPANOICACID,-HYDROXY--[(2-METHYL-1-OXO-2-BUTENYL)AMINO]-,6,12B-BIS(A
CEPHALOMANNINE:BENZENEPROPANOICACID,-HYDROXY--[(2-METHYL-1-OXO-2-BUTENYL)AMINO]-,6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-DODECAHYDRO-4,11-DIHYDROXY-4A,8,13,13-TETRAMETHYL-5-OXO-7,11-METHANO-1H-CYCLODECA[3,4]BENZ[1,2-B]OX...
chephalomannine
Paclitaxel Related CoMpound A
TAXOL B
NSC 318735
[ "Taxol B" ]
SW219828-1
N2125
[(1S,2S,3R,4S,7R,9R,10S,12S,15S)-4,12-Diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-meth
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12-(benzoyloxy)-4,11-dihydroxy-9-(((2R,3S)-2-hydroxy-3-((E)-2-methylbut-2-enamido)-3-phenylpropanoyl) oxy)-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H -7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate
Taxol B,NSC 318735

MDL Number

MFCD01075131

Customs Code

2932999022

FAQ

What is (2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 71610-00-9)?

This compound is a taxane derivative with a complex structure containing multiple hydroxyl, acetoxy, and amino groups. It is characterized by its epoxide rings and aromatic benzoate moiety, making it a potential candidate for pharmaceutical applications. Its molecular formula is C42H58O16, and it is known for its high molecular weight and polar nature.

What are the main uses of (2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-1,17-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 71610-00-9)?

This compound is primarily used in pharmaceutical research for its potential anti-cancer properties, similar to other taxane derivatives. It may also find applications in drug development, chemical synthesis, and as a reference standard in analytical chemistry. Its unique structural features make it valuable for studying biological activity and mechanism of action.

Is (2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 71610-00-9) safe?

Safety data for this compound is limited, but as a taxane derivative, it may exhibit toxicity similar to other related compounds. Proper handling, including use of personal protective equipment (PPE), is recommended. It should be used in controlled environments and in accordance with safety guidelines for handling potent chemical substances.

How should (2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate (CAS: 71610-00-9) be stored?

This compound should be stored in a cool, dry, and dark place, preferably at 2-8°C. It is sensitive to moisture and light, so it should be kept in a sealed container with a desiccant. Avoid exposure to air and use airtight packaging to maintain stability and prevent degradation.