TUBULYSIN B

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C42H63N5O10S
Molecular Weight	830.042
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)C1=NC(=CS1)C(=O)N[C@H](C[C@H](C)C(O)=O)CC2=CC=C(O)C=C2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC

InChI

InChIKey=HWCIETDQUHYHGQ-YHVCZDCZSA-N

InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/t26-,27-,30+,33+,34+,35+,37-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C42H63N5O10S
Molecular Weight	830.042
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 02:23:04 GMT 2025` Edited by `admin` on `Wed Apr 02 02:23:04 GMT 2025`
Record UNII	44D2D2M50T
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TUBULYSIN B

Common Name

English

BENZENEPENTANOIC ACID, .GAMMA.-(((2-((1R,3R)-1-(ACETYLOXY)-4-METHYL-3-(((2S,3S)-3-METHYL-2-((((2R)-1-METHYL-2-PIPERIDINYL)CARBONYL)AMINO)-1-OXOPENTYL)((1-OXOBUTOXY)METHYL)AMINO)PENTYL)-4-THIAZOLYL)CARBONYL)AMINO)-4-HYDROXY-.ALPHA.-METHYL-, (.ALPHA.S,.GAM

Preferred Name

English

Code System Code Type Description

EPA CompTox

DTXSID901319116

Created by admin on Wed Apr 02 02:23:04 GMT 2025 , Edited by admin on Wed Apr 02 02:23:04 GMT 2025

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FDA UNII

44D2D2M50T

Created by admin on Wed Apr 02 02:23:04 GMT 2025 , Edited by admin on Wed Apr 02 02:23:04 GMT 2025

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CAS

205304-87-6

Created by admin on Wed Apr 02 02:23:04 GMT 2025 , Edited by admin on Wed Apr 02 02:23:04 GMT 2025

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PUBCHEM

12134545

Created by admin on Wed Apr 02 02:23:04 GMT 2025 , Edited by admin on Wed Apr 02 02:23:04 GMT 2025

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