Tubulysin B

CAS Registry Number®

205304-87-6
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CAS Name

Tubulysin B

Molecular Formula

C42H63N5O10S

Molecular Mass

830.04

Cite this Page

Tubulysin B.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=205304-87-6 (retrieved 2024-09-07) (CAS RN: 205304-87-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=HWCIETDQUHYHGQ-YHVCZDCZSA-N

SMILES

[C@H](C[C@@H](N(C([C@@H](NC(=O)[C@@H]1N(C)CCCC1)[C@H](CC)C)=O)COC(CCC)=O)[C@H](C)C)(OC(C)=O)C2=NC(C(N[C@@H](CC3=CC=C(O)C=C3)C[C@@H](C(O)=O)C)=O)=CS2

Canonical SMILES

O=C(OC(C1=NC(=CS1)C(=O)NC(CC2=CC=C(O)C=C2)CC(C(=O)O)C)CC(N(C(=O)C(NC(=O)C3N(C)CCCC3)C(C)CC)COC(=O)CCC)C(C)C)C

Other Names for this Substance

  • Benzenepentanoic acid, γ-[[[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-α-methyl-, (αS,γR)-
  • Tubulysin B