2'-(2-BROMOHEXADECANOYL)PACLITAXEL, (2S)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C63H80BrNO15
Molecular Weight	1171.211
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2'-(2-BROMOHEXADECANOYL)PACLITAXEL, (2S)-

Structure Search

SMILES

[H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]4(O)C[C@H](OC(=O)[C@H](OC(=O)[C@@H](Br)CCCCCCCCCCCCCC)[C@@H](NC(=O)C5=CC=CC=C5)C6=CC=CC=C6)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]1(C)[C@@H](O)C[C@H]7OC[C@@]27OC(C)=O)C4(C)C

InChI

InChIKey=CHFZHQXKAHDGGH-JEYHPUEASA-N

InChI=1S/C63H80BrNO15/c1-8-9-10-11-12-13-14-15-16-17-18-28-35-45(64)58(72)78-52(50(42-29-22-19-23-30-42)65-56(70)43-31-24-20-25-32-43)59(73)77-46-37-63(74)55(79-57(71)44-33-26-21-27-34-44)53-61(7,47(68)36-48-62(53,38-75-48)80-41(4)67)54(69)51(76-40(3)66)49(39(46)2)60(63,5)6/h19-27,29-34,45-48,50-53,55,68,74H,8-18,28,35-38H2,1-7H3,(H,65,70)/t45-,46-,47-,48+,50-,51+,52+,53-,55-,61+,62-,63+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C63H80BrNO15
Molecular Weight	1171.211
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 12
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 13:33:48 GMT 2023` Edited by `admin` on `Sat Dec 16 13:33:48 GMT 2023`
Record UNII	1KZ1CP2LJS
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2'-(2-BROMOHEXADECANOYL)PACLITAXEL, (2S)-

Common Name

English

BR-C16-PX, (S)-

Common Name

English

Code System Code Type Description

FDA UNII

1KZ1CP2LJS

Created by admin on Sat Dec 16 13:33:48 GMT 2023 , Edited by admin on Sat Dec 16 13:33:48 GMT 2023

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CAS

288305-08-8

Created by admin on Sat Dec 16 13:33:48 GMT 2023 , Edited by admin on Sat Dec 16 13:33:48 GMT 2023

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PUBCHEM

13006286

Created by admin on Sat Dec 16 13:33:48 GMT 2023 , Edited by admin on Sat Dec 16 13:33:48 GMT 2023

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