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S-Me-DM4

CAT: 0607-BA2348-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA2348-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
890654-03-2
Form
A solid
Molecular Formula
C39H56ClN3O10S
Molecular Weight
794.39
Shipping Conditions
Blue ice
Storage Conditions
-20°C, protect from light.

Chemical Information

Maytansine, N2'-deacetyl-N2'-(4-methyl-4-(methylthio)-1-oxopentyl)-
CAS Number890654-03-2
PubChem CID168445453
IUPAC Name[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-(4-methyl-4-methylsulfanylpentanoyl)amino]propanoate
Molecular FormulaC39H56ClN3O10S
Molecular Weight794.4
XLogP3.5
Topological Polar Surface Area182
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count54
Formal Charge0
Complexity1450
SMILES
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C\C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SC)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C39H56ClN3O10S/c1-22-13-12-14-29(50-10)39(48)21-28(51-36(47)41-39)23(2)34-38(6,53-34)30(52-35(46)24(3)42(7)31(44)15-16-37(4,5)54-11)20-32(45)43(8)26-18-25(17-22)19-27(49-9)33(26)40/h12-14,18-19,23-24,28-30,34,48H,15-17,20-21H2,1-11H3,(H,41,47)/b14-12-,22-13-/t23-,24+,28+,29-,30+,34+,38+,39+/m1/s1
InChIKey
AYWIIXDQRUFQGH-CJUSJEAQSA-N
Chemical Structure
2D Structure
2D structure of Maytansine, N2'-deacetyl-N2'-(4-methyl-4-(methylthio)-1-oxopentyl)-
CAS: 890654-03-2
CID: 168445453
Formula: C39H56ClN3O10S
MW: 794.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight794.4
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass793.3374939
Monoisotopic Mass793.3374939
Topological Polar Surface Area182 Ų
Heavy Atom Count54
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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