10-O-deacetyl-10-O-(3-oxobutanoyl)paclitaxel

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C49H53NO15
Molecular Weight	895.9428
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 10-O-deacetyl-10-O-(3-oxobutanoyl)paclitaxel

Structure Search

SMILES

[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)CC(C)=O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChIKey=JVWIMZQGCKMQFC-DDQCEMGUSA-N

InChI=1S/C49H53NO15/c1-26(51)22-35(54)63-39-36-27(2)32(62-45(59)38(55)37(29-16-10-7-11-17-29)50-43(57)30-18-12-8-13-19-30)24-49(60,46(36,4)5)42(64-44(58)31-20-14-9-15-21-31)40-47(6,41(39)56)33(53)23-34-48(40,25-61-34)65-28(3)52/h7-21,32-34,37-40,42,53,55,60H,22-25H2,1-6H3,(H,50,57)/t32-,33-,34+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C49H53NO15
Molecular Weight	895.9428
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:20:03 GMT 2023` Edited by `admin` on `Sat Dec 16 19:20:03 GMT 2023`
Record UNII	SWQ7AB9R4A
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

10-O-deacetyl-10-O-(3-oxobutanoyl)paclitaxel

Common Name

English

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

Systematic Name

English

PACLITAXEL IMPURITY J [EP IMPURITY]

Common Name

English

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-6-(1,3-dioxobutoxy)-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]oxet-9-yl (αR,βS)-β-(benzoylamin

Systematic Name

English

Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-6-(1,3-dioxobutoxy)-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-cyclod

Systematic Name

English

Code System Code Type Description

FDA UNII

SWQ7AB9R4A

Created by admin on Sat Dec 16 19:20:03 GMT 2023 , Edited by admin on Sat Dec 16 19:20:03 GMT 2023

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PUBCHEM

71312757

Created by admin on Sat Dec 16 19:20:03 GMT 2023 , Edited by admin on Sat Dec 16 19:20:03 GMT 2023

PRIMARY

CAS

2757197-26-3

Created by admin on Sat Dec 16 19:20:03 GMT 2023 , Edited by admin on Sat Dec 16 19:20:03 GMT 2023

PRIMARY

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