Structure Database (LMSD)

N O N O N O N N O N O O O O O NH NH 2 HN O N O O O N H O O N H O
Common Name
Actinomycin D
Systematic Name
Synonyms
LM ID
LMPK14000005
Formula
C62H86N12O16
Exact Mass
Calculate m/z
1254.628478
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Non-ribosomal peptide/polyketide hybrids [PK14]

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
Actinomycin_D
KEGG ID
C06770
CHEBI ID
125400
PubChem CID
2019

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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