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MMAD

CAT: 0127-BUP11581-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11581-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
203849-91-6
Synonyms
Monomethylauristatin D, Demethyldolastatin 10, Monomethyl Dolastatin 10
Purity
=98%
Smiles
[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1

Chemical Information

Demethyldolastatin 10
CAS Number203849-91-6
PubChem CID10723894
IUPAC Name(2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
Molecular FormulaC41H66N6O6S
Molecular Weight771.1
XLogP5.3
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Heavy Atom Count54
Formal Charge0
Complexity1190
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
InChI
InChI=1S/C41H66N6O6S/c1-12-27(6)36(46(9)41(51)35(26(4)5)45-39(50)34(42-8)25(2)3)32(52-10)24-33(48)47-21-16-19-31(47)37(53-11)28(7)38(49)44-30(40-43-20-22-54-40)23-29-17-14-13-15-18-29/h13-15,17-18,20,22,25-28,30-32,34-37,42H,12,16,19,21,23-24H2,1-11H3,(H,44,49)(H,45,50)/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1
InChIKey
BLUGYPPOFIHFJS-UUFHNPECSA-N
Chemical Structure
2D Structure
2D structure of Demethyldolastatin 10
CAS: 203849-91-6
CID: 10723894
Formula: C41H66N6O6S
MW: 771.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight771.1
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Exact Mass770.47645502
Monoisotopic Mass770.47645502
Topological Polar Surface Area170 Ų
Heavy Atom Count54
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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