N-Cinnamoyl-N-debenzoylpaclitaxel

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C49H53NO14
Molecular Weight	879.9434
Optical Activity	( - )
Defined Stereocenters	11 / 11
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of N-Cinnamoyl-N-debenzoylpaclitaxel

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)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)\C=C\C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChIKey=SESDEFPIFUOEIX-UFWAFWIVSA-N

InChI=1S/C49H53NO14/c1-27-33(62-45(58)39(55)38(31-18-12-8-13-19-31)50-36(54)23-22-30-16-10-7-11-17-30)25-49(59)43(63-44(57)32-20-14-9-15-21-32)41-47(6,34(53)24-35-48(41,26-60-35)64-29(3)52)42(56)40(61-28(2)51)37(27)46(49,4)5/h7-23,33-35,38-41,43,53,55,59H,24-26H2,1-6H3,(H,50,54)/b23-22+/t33-,34-,35+,38-,39+,40+,41-,43-,47+,48-,49+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C49H53NO14
Molecular Weight	879.9434
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 19:29:14 GMT 2023` Edited by `admin` on `Sat Dec 16 19:29:14 GMT 2023`
Record UNII	ZRT3N9KLH4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-Cinnamoyl-N-debenzoylpaclitaxel

Common Name

English

4,10β-bis(acetyloxy)-1,7β-dihydroxy-13α-[[(2R,3S)-2-hydroxy-3-phenyl-3-[[(2E)-3-phenylprop-2-enoyl]amino]propanoyl]oxy]-9-oxo-5β,20-epoxytax-11-en-2α-yl benzoate

Common Name

English

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-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]oxet-9-yl (αR,βS)-α-hydroxy-β-[[(2E)-1-oxo-3-p

Systematic Name

English

Benzenepropanoic acid, α-hydroxy-β-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-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-meth

Systematic Name

English

Paclitaxel Impurity O [EP Impurity]

Common Name

English

Code System Code Type Description

FDA UNII

ZRT3N9KLH4

Created by admin on Sat Dec 16 19:29:14 GMT 2023 , Edited by admin on Sat Dec 16 19:29:14 GMT 2023

PRIMARY

CAS

219783-77-4

Created by admin on Sat Dec 16 19:29:14 GMT 2023 , Edited by admin on Sat Dec 16 19:29:14 GMT 2023

PRIMARY

PUBCHEM

10373467

Created by admin on Sat Dec 16 19:29:14 GMT 2023 , Edited by admin on Sat Dec 16 19:29:14 GMT 2023

PRIMARY

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