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Lys-SMCC-DM1

CAT: 0024-sc-488806ASize: 50 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-488806ASize:50 mg
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CAS Number
1281816-04-3

Chemical Information

Lysine-emtansine
CAS Number1281816-04-3
PubChem CID71587969
IUPAC Name(2S)-2-amino-6-[[4-[[3-[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,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]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexanoic acid
Molecular FormulaC53H75ClN6O15S
Molecular Weight1103.7
XLogP-0.2
Topological Polar Surface Area312
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count19
Heavy Atom Count76
Formal Charge0
Complexity2200
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)CCSC5CC(=O)N(C5=O)CC6CCC(CC6)C(=O)NCCCC[C@@H](C(=O)O)N)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C53H75ClN6O15S/c1-29-12-11-14-40(72-8)53(70)27-38(73-51(69)57-53)30(2)46-52(4,75-46)41(26-43(62)59(6)36-23-33(22-29)24-37(71-7)45(36)54)74-50(68)31(3)58(5)42(61)19-21-76-39-25-44(63)60(48(39)65)28-32-15-17-34(18-16-32)47(64)56-20-10-9-13-35(55)49(66)67/h11-12,14,23-24,30-32,34-35,38-41,46,70H,9-10,13,15-22,25-28,55H2,1-8H3,(H,56,64)(H,57,69)(H,66,67)/b14-11+,29-12+/t30-,31+,32?,34?,35+,38+,39?,40-,41+,46+,52+,53+/m1/s1
InChIKey
UBRZDBDIKWWPEN-YCPOLOASSA-N
Chemical Structure
2D Structure
2D structure of Lysine-emtansine
CAS: 1281816-04-3
CID: 71587969
Formula: C53H75ClN6O15S
MW: 1103.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1103.7
XLogP3-0.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count19
Exact Mass1102.4699646
Monoisotopic Mass1102.4699646
Topological Polar Surface Area312 Ų
Heavy Atom Count76
Formal Charge0
Complexity2200
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BUP00437-01Lys-SMCC-DM1
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A19197-25Lys-SMCC-DM1 25mg
A19197-5Lys-SMCC-DM1 5mg
A19197-1Lys-SMCC-DM1 1mg
TRC-L488780-5MGLys-SMCC-DM1 (~90%)
T87838-01(Rac) -Lys-SMCC-DM1
A19197-50Lys-SMCC-DM1 50mg
A19197-10Lys-SMCC-DM1 10mg
A19197-10mM-DLys-SMCC-DM1 10mM * 1mL in DMSO

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