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DM21

CAT: 0127-OR1039793-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1039793-01Size:1 mg
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CAS Number
2243689-80-5
Purity
98%
Smiles
C[C@]12[C@@]([C@@H]([C@]3([H])C[C@]([C@@H](/C=C/C=C(CC4=CC(N(C(C[C@@H]2OC([C@H](C)N(C)C(CCCCCSCNC([C@H](C)NC([C@@H](C)NC([C@H](C)NC(CCCCCN5C(C=CC5=O)=O)=O)=O)=O)=O)=O)=O)=O)C)=C(C(OC)=C4)Cl)C)OC)(NC(O3)=O)O)C)([H])O1

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-[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methylsulfanyl]hexanoyl-methylamino]propanoate
CAS Number2243689-80-5
PubChem CID163342336
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-[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methylsulfanyl]hexanoyl-methylamino]propanoate
Molecular FormulaC58H83ClN8O16S
Molecular Weight1215.8
XLogP2.6
Topological Polar Surface Area336
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count26
Heavy Atom Count84
Formal Charge0
Complexity2470
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)CCCCCSCNC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCCCCN5C(=O)C=CC5=O)C)\C)OC)(NC(=O)O2)O
InChI
InChI=1S/C58H83ClN8O16S/c1-33-19-18-20-43(80-11)58(78)31-42(81-56(77)64-58)34(2)51-57(7,83-51)44(30-49(72)66(9)40-28-39(27-33)29-41(79-10)50(40)59)82-55(76)38(6)65(8)46(69)22-15-13-17-26-84-32-60-52(73)35(3)62-54(75)37(5)63-53(74)36(4)61-45(68)21-14-12-16-25-67-47(70)23-24-48(67)71/h18-20,23-24,28-29,34-38,42-44,51,78H,12-17,21-22,25-27,30-32H2,1-11H3,(H,60,73)(H,61,68)(H,62,75)(H,63,74)(H,64,77)/b20-18-,33-19-/t34-,35+,36+,37-,38+,42+,43-,44+,51+,57+,58+/m1/s1
InChIKey
SJIJPSFCGJDQNG-ZPKZLEQESA-N
Chemical Structure
2D Structure
2D structure of [(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-[6-[[[(2S)-2-[[(2R)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]methylsulfanyl]hexanoyl-methylamino]propanoate
CAS: 2243689-80-5
CID: 163342336
Formula: C58H83ClN8O16S
MW: 1215.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1215.8
XLogP32.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count26
Exact Mass1214.5336275
Monoisotopic Mass1214.5336275
Topological Polar Surface Area336 Ų
Heavy Atom Count84
Formal Charge0
Complexity2470
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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