DM1-Sme 1mg

CAT: 0628-A15960-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A15960-1Size:1 mg

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CAS Number

138148-68-2

Chemical Information

[(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-[3-(methyldisulfanyl)propanoyl]amino]propanoate

CAS Number	138148-68-2
PubChem CID	131873213
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-[3-(methyldisulfanyl)propanoyl]amino]propanoate
Molecular Formula	C36H50ClN3O10S2
Molecular Weight	784.4
XLogP	2.6
Topological Polar Surface Area	207
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Heavy Atom Count	52
Formal Charge	0
Complexity	1370

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)CCSSC)C)\C)OC)(NC(=O)O2)O

InChI

InChI=1S/C36H50ClN3O10S2/c1-20-11-10-12-27(47-8)36(45)19-26(48-34(44)38-36)21(2)32-35(4,50-32)28(49-33(43)22(3)39(5)29(41)13-14-52-51-9)18-30(42)40(6)24-16-23(15-20)17-25(46-7)31(24)37/h10-12,16-17,21-22,26-28,32,45H,13-15,18-19H2,1-9H3,(H,38,44)/b12-10-,20-11-/t21-,22+,26+,27-,28+,32+,35+,36+/m1/s1

InChIKey

ZLUUPZXOPGORNG-UDXCHANISA-N

Chemical Structure

2D Structure

CAS: 138148-68-2

CID: 131873213

Formula: C36H50ClN3O10S2

MW: 784.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	784.4
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	783.2626148
Monoisotopic Mass	783.2626148
Topological Polar Surface Area	207 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1370
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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DM1-Sme 1mg

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