Structure Database (LMSD)

Common Name
Actinomycin D
Systematic Name
Synonyms
LM ID
LMPK14000005
Status
Active
Exact Mass
Calculate m/z
1254.628478
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
RJURFGZVJUQBHK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)
SMILES (Click to copy)
C12C(C(=O)NC3C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)C)NC3=O)=C(C(=O)C(C)=C1OC1C(=C(C(=O)NC3C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C4CCCN4C(=O)C(C(C)C)NC3=O)C=CC=1C)N=2)N

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 90
Rings 7
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 1184.42
Topological Polar Surface Area 364.12
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 23
logP 5.68
Molar Refractivity 333.55

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Created at
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Updated at
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