Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPK14000005
Common NameActinomycin D (W)
Systematic Name-
Synonyms-
Exact Mass
1254.6285 (neutral)    Calculate m/z:
FormulaC62H86N12O16
CategoryPolyketides [PK]
Main ClassNon-ribosomal peptide/polyketide hybrids [PK14]
Sub Class-
PubChem CID2019
KEGG IDC06770
InChIKeyRJURFGZVJUQBHK-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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)64-4
7-40(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)
SMILESC12C(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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms90Rings7Aromatic Rings3Rotatable Bonds8
 van der Waals
Molecular Volume
1184.42Topological Polar
Surface Area
364.12Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
23
 logP5.68Molar
Refractivity
333.55