2-O-debenzoyl-2-O-tigloylpaclitaxel

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C45H53NO14
Molecular Weight	831.9006
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 2-O-debenzoyl-2-O-tigloylpaclitaxel

Structure Search

SMILES

[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C(\C)=C\C)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChIKey=YJXDCLDHHJRTGV-WBYYIXQISA-N

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

HIDE SMILES / InChI

Molecular Formula	C45H53NO14
Molecular Weight	831.9006
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:41:20 GMT 2023` Edited by `admin` on `Sat Dec 16 10:41:20 GMT 2023`
Record UNII	S8ZT32GU6D
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-O-debenzoyl-2-O-tigloylpaclitaxel

Common Name

English

Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-metha

Systematic Name

English

PACLITAXEL IMPURITY A [EP IMPURITY]

Common Name

English

4,10β-bis(acetyloxy)-13α-[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1,7β-dihydroxy-9-oxo-5β,20-epoxytax-11-en-2α-yl (2E)-2-methylbut-2-enoate

Systematic Name

English

2-Debenzoyl-2-tigloylpaclitaxel

Common Name

English

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-

Systematic Name

English

Code System Code Type Description

FDA UNII

S8ZT32GU6D

Created by admin on Sat Dec 16 10:41:20 GMT 2023 , Edited by admin on Sat Dec 16 10:41:20 GMT 2023

PRIMARY

CAS

173101-54-7

Created by admin on Sat Dec 16 10:41:20 GMT 2023 , Edited by admin on Sat Dec 16 10:41:20 GMT 2023

PRIMARY

EPA CompTox

DTXSID10472971

Created by admin on Sat Dec 16 10:41:20 GMT 2023 , Edited by admin on Sat Dec 16 10:41:20 GMT 2023

PRIMARY

PUBCHEM

11803607

Created by admin on Sat Dec 16 10:41:20 GMT 2023 , Edited by admin on Sat Dec 16 10:41:20 GMT 2023

PRIMARY

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PACLITAXEL

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