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Sulfo-SPDB-DM4 50mg

CAT: 0628-A20566-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A20566-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1626359-59-8

Chemical Information

CID 146048619
CAS Number1626359-59-8
PubChem CID146048619
IUPAC Name4-[[5-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid
Molecular FormulaC46H63ClN4O17S3
Molecular Weight1075.7
XLogP1.9
Topological Polar Surface Area334
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count19
Rotatable Bond Count18
Heavy Atom Count71
Formal Charge0
Complexity2180
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)SSCCC(C(=O)ON5C(=O)CCC5=O)S(=O)(=O)O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C46H63ClN4O17S3/c1-25-12-11-13-33(64-10)46(59)24-31(65-43(58)48-46)26(2)40-45(6,67-40)34(23-38(55)50(8)29-21-28(20-25)22-30(63-9)39(29)47)66-41(56)27(3)49(7)35(52)16-18-44(4,5)70-69-19-17-32(71(60,61)62)42(57)68-51-36(53)14-15-37(51)54/h11-13,21-22,26-27,31-34,40,59H,14-20,23-24H2,1-10H3,(H,48,58)(H,60,61,62)/b13-11-,25-12-/t26-,27+,31+,32?,33-,34+,40+,45+,46+/m1/s1
InChIKey
ACJLJPQSHWOFQD-KRXLDPNFSA-N
Chemical Structure
2D Structure
2D structure of CID 146048619
CAS: 1626359-59-8
CID: 146048619
Formula: C46H63ClN4O17S3
MW: 1075.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1075.7
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count19
Rotatable Bond Count18
Exact Mass1074.3038878
Monoisotopic Mass1074.3038878
Topological Polar Surface Area334 Ų
Heavy Atom Count71
Formal Charge0
Complexity2180
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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