N-Debenzoylpaclitaxel 1-Oxopentyl Amino Ester

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C45H55NO14
Molecular Weight	833.9165
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-Debenzoylpaclitaxel 1-Oxopentyl Amino Ester

Structure Search

SMILES

CCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)C6=CC=CC=C6

InChI

InChIKey=SNHOKKJPNFVCEH-IMIIKSCNSA-N

InChI=1S/C45H55NO14/c1-8-9-20-32(50)46-34(27-16-12-10-13-17-27)35(51)41(54)58-29-22-45(55)39(59-40(53)28-18-14-11-15-19-28)37-43(7,30(49)21-31-44(37,23-56-31)60-26(4)48)38(52)36(57-25(3)47)33(24(29)2)42(45,5)6/h10-19,29-31,34-37,39,49,51,55H,8-9,20-23H2,1-7H3,(H,46,50)/t29-,30-,31+,34-,35+,36+,37-,39-,43+,44-,45+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C45H55NO14
Molecular Weight	833.9165
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 `Wed Apr 02 17:31:20 GMT 2025` Edited by `admin` on `Wed Apr 02 17:31:20 GMT 2025`
Record UNII	SPE2PLQ524
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-Debenzoylpaclitaxel 1-Oxopentyl Amino Ester

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 (?R,?S)-?-hydroxy-?-[(1-oxopentyl)amino]

Preferred Name

English

Benzenepropanoic acid, ?-hydroxy-?-[(1-oxopentyl)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-methano-1H-cyclodeca[3,4]ben

Systematic Name

English

Benzenepropanoic acid, ?-hydroxy-?-[(1-oxopentyl)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]oxet-9-yl ester, [2aR-[2a?,4?

Systematic Name

English

Code System Code Type Description

FDA UNII

SPE2PLQ524

Created by admin on Wed Apr 02 17:31:20 GMT 2025 , Edited by admin on Wed Apr 02 17:31:20 GMT 2025

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CAS

173101-55-8

Created by admin on Wed Apr 02 17:31:20 GMT 2025 , Edited by admin on Wed Apr 02 17:31:20 GMT 2025

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PUBCHEM

12050177

Created by admin on Wed Apr 02 17:31:20 GMT 2025 , Edited by admin on Wed Apr 02 17:31:20 GMT 2025

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