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Tubulysin B

CAT: 0926-FIA30487Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FIA30487Size:1 mg
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CAS Number
205304-87-6
MDL Number
MFCD29477701
Smiles
CC1=NN (C2=C1N=C (N=N2) NC3=CC=C (C=C3) S (=O) (=O) Cl) C
Molecular Formula
C42H63N5O10S
Molecular Weight
830 g/mol
Controlled
No

Chemical Information

Tubulysin B

Tubulysin B is a butyrate ester.

CAS Number205304-87-6
PubChem CID12134545
IUPAC Name(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
Molecular FormulaC42H63N5O10S
Molecular Weight830.0
XLogP4.2
Topological Polar Surface Area233
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count24
Heavy Atom Count58
Formal Charge0
Complexity1360
SMILES
CCCC(=O)OCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C
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
HWCIETDQUHYHGQ-YHVCZDCZSA-N
Chemical Structure
2D Structure
2D structure of Tubulysin B
CAS: 205304-87-6
CID: 12134545
Formula: C42H63N5O10S
MW: 830.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight830.0
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count24
Exact Mass829.42956440
Monoisotopic Mass829.42956440
Topological Polar Surface Area233 Ų
Heavy Atom Count58
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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