ACTINOMYCIN C3

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6Z5DS38J6F
EPA CompTox DTXSID30873421

Structure

InChI Key XLGPRYUFOGVPMM-WUXANXDBSA-N
Smiles CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)c3ccc(c4c3nc-5c(c(c(=O)c(c5o4)C)N)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)[C@@H](C)CC)C)C)C(C)C)C)C)C)C(C)C)C)C
InChI
InChI=1S/C64H90N12O16/c1-17-31(7)44-61(86)75-25-19-21-38(75)59(84)71(13)27-40(77)73(15)50(29(3)4)63(88)90-35(11)46(57(82)67-44)69-55(80)37-24-23-33(9)53-48(37)66-49-42(43(65)52(79)34(10)54(49)92-53)56(81)70-47-36(12)91-64(89)51(30(5)6)74(16)41(78)28-72(14)60(85)39-22-20-26-76(39)62(87)45(32(8)18-2)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51H,17-22,25-28,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)/t31-,32-,35+,36+,38-,39-,44+,45+,46-,47-,50-,51-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C64H90N12O16
Molecular Weight 1282.66
AlogP 4.34
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 373.94
Heavy Atoms 92.0

Cross References

Resources Reference
CAS NUMBER 6156-47-4
NORMAN SUSDAT
FDA SRS 6Z5DS38J6F
PubChem 20055431
ChemSpider 16736843.0
CONTENTS